Kenneth Shankland

Email:
k.shankland@reading.ac.uk
Phone:
+44 (0) 118 378 5089
Job title:
Professor of Pharmaceutical Crystallography

Responsibilities:

Lead for Pharmaceutical Calculations in the MPharm course

Areas of interest

Kenneth's main scientific interests lie in the area of structures and transformations in pharmaceutical materials and he is heavily involved in software development for crystallographic analysis of these and other systems. His work with Prof. Bill David of the STFC Rutherford Appleton Lab on the subject of global optimisation strategies for the structure determination of molecular materials from powder diffraction data led to the publication of several key papers in the field and ultimately to the production of the DASH software package. DASH was marketed to both academic and industrial users for 20 years by the Cambridge Crystallographic Data Centre, but is now available as an open-source package.

His underlying interest in the use of computing methodologies to further this work has seen particular utility in the development of highly parallelised versions of DASH and other closely-related codes such as GALLOP that run on distributed computing systems, including cloud services. He is an expert user of the CAF's X-ray powder and single-crystal diffractometers. He is a member International Union of Crystallography’s Meeting Support Committee and wrote a key chapter on powder diffraction for the IUCr’s International Tables Volume H. He was also a co-director of the IUCr’s prestigious "The Power of Powder Diffraction" Crystallography Course at Erice in June 2011.

He currently has three PhD students working in the area of crystal structure determination, on materials as diverse as pharmaceuticals, foodstuffs and framework materials. He has an h-index of 35, and 7 of his 175 scientific publications have been cited more than 100 times. His key paper on the workings of DASH has been cited over 450 times.

Background

Kenneth graduated BSc (Hons 1st Class) in Pharmacy from University of Strathclyde in 1985 and qualified as a pharmacist the following year, having completed his pre-registration training at Stobhill Hospital in Glasgow. He returned to Strathclyde for his PhD work on the use of laser light scattering for characterising nanoparticle size distributions before changing fields to crystallography for his PDRA at the University of Glasgow. In 1994 he moved South to take up an appointment as a Higher Scientific Officer at the ISIS Facility of the Rutherford Appleton Lab in Oxfordshire, where he stayed for 15 years, finishing up as Group Leader for the Data Analysis Group. He then took up an appointment as Reader in Pharmacy at University of Reading, where he is a currently a Professor and a Senior Fellow of the Higher Education Authority.

Websites/blogs

Books: Co-editor of "Structure Determination from Powder Diffraction Data" International Union of Crystallography Monographs on Crystallography, 13. More than 1000 copies sold.
Books: Co-editor of “Uniting Electron Crystallography and Powder Diffraction”, Springer. Accessed online more than 79,000 times.

Publications

Lin, Q. , Lan, H. , Ma, C. , Stendall, R. , Shankland, K. , Musgrave, R. , Horton, P. , Baldauf, C. , Hofmann, H. , Butts, C. , Müller, M. , Cobb, A. (2023) Crystal Structure and NMR of an α,δ‐Peptide Foldamer Helix Shows Side‐Chains are Well Placed for Bifunctional Catalysis : Application as a Minimalist Aldolase Mimic. Angewandte Chemie pp 0. ISSN: 1521-3757 | doi: https://dx.doi.org/10.1002/ange.202305326
Lin, Q. , Lan, H. , Ma, C. , Stendall, R. , Shankland, K. , Musgrave, R. , Horton, P. , Baldaug, C. , Hofmann, H. , Butts, C. , Müller, M. , Cobb, A. (2023) Crystal structure and NMR of an alpha,delta-peptide foldamer helix shows side-chains are well placed for bifunctional catalysis : application as a minimalist aldolase mimic. Angewandte Chemie International Edition ISSN: 1433-7851 | doi: https://dx.doi.org/10.1002/anie.202305326
Hibbard, T. , Nyambura, B. , Scholes, P. , Totolici, M. , Shankland, K. , Al-Obaidi, H. (2023) Preparation and physiochemical analysis of novel ciprofloxacin / dicarboxylic acid salts. Journal of Pharmaceutical Sciences , 112 (1). pp. 195-203. ISSN: 0022-3549 | doi: https://dx.doi.org/10.1016/j.xphs.2022.08.008

Alvarez-Dorta, D. , Leon, E. , Martin, A. , Kennedy, A. , Perez-Martin, I. , Shankland, K. , Suarez, E. (2022) Regio- and stereoselectivity of the Norrish−Yang photocyclization of Dialkyl 1,2-Diketones: solution versus solid state photochemistry of two polymorphS. Journal of Organic Chemistry , 87 (21). pp. 14940-14947. ISSN: 0022-3263 | doi: https://dx.doi.org/10.1021/acs.joc.2c01855
Spillman, M. , Shankland, N. , Shankland, K. (2022) An efficient treatment of ring conformations during molecular crystal structure determination from powder diffraction data. CrystEngComm , 24 (25). pp. 4551-4555. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/D2CE00520D
Kabova, E. , Blundell, C. , Muryn, C. , Whitehead, G. , Vitorica-Yrezabal, I. , Ross, M. , Shankland, K. (2022) SDPD-SX: combining a single crystal X-ray diffraction setup with advanced powder data structure determination for use in early stage drug discovery. CrystEngComm , 24 (24). pp. 4337-4340. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/D2CE00387B

Bryant, L. , Shankland, K. , Straker, H. , Johnston, C. , Lees, N. , Cobb, A. (2021) Enantioselective organocatalytic synthesis of bicyclic resorcinols via an intramolecular Friedel-Crafts-type 1,4-addition: access to cannabidiol analogues. Advanced Synthesis and Catalysis , 363 (16). pp. 4067-4074. ISSN: 1615-4169 | doi: https://dx.doi.org/10.1002/adsc.202100647
Spillman, M. and Shankland, K. (2021) GALLOP: accelerated molecular crystal structure determination from powder diffraction data. CrystEngComm ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/D1CE00978H
Beamish-Cook, J. , Shankland, K. , Murray, C. , Vaqueiro, P. ORCID: 0000-0001-7545-6262 (2021) Insights into the mechanochemical synthesis of MOF-74. Crystal Growth & Design , 21 (5). pp. 3047-3055. ISSN: 1528-7483 | doi: https://dx.doi.org/10.1021/acs.cgd.1c00213
Parker, S. , Funnell, N. , Shankland, K. , Kabova, E. , Häußner, T. , Hasselback, H. , Braune, S. , Kobler, C. , Albers, P. (2021) Structure and spectroscopy of methionyl-methionine for aquaculture. Scientific Reports , 11 ISSN: 2045-2322 | doi: https://dx.doi.org/10.1038/s41598-020-80385-z

Townsend, D. , Shankland, K. , Weymouth-Wilson, A. , Komsta, Z. , Evans, T. , Cobb, A. (2020) Synthesis of an intriguing steroidal constitutional isomer. Tetrahedron Letters , 61 (23). ISSN: 0040-4039 | doi: https://dx.doi.org/10.1016/j.tetlet.2020.151942
Townsend, D. , Shankland, K. , Weymouth-Wilson, A. , Komsta, Z. , Evans, T. , Cobb, A. (2020) Highly enantioselective, organocatalytic and scalable synthesis of a rare cis-cis-tricyclic diterpenoid. Chemistry- A European Journal , 26 (16). pp. 3504-3508. ISSN: 1521-3765 | doi: https://dx.doi.org/10.1002/chem.202000164
Al Rahal, O. , Majumder, M. , Spillman, M. , van de Streek, J. , Shankland, K. (2020) Co-crystal structures of furosemide:urea and carbamazepine:indomethacin determined from powder x-ray diffraction data. Crystals , 10 (1). pp 0. ISSN: 2073-4352 | doi: https://dx.doi.org/10.3390/cryst10010042
Fanelli, R. , Berta, D. , Foldes, T. , Rosta, E. , Atkinson, R. , Hofmann, H. , Shankland, K. , Cobb, A. (2020) Organocatalytic access to a cis-Cyclopentyl-gamma-amino acid: an intriguing model of selectivity and formation of a stable 10/12-helix from the corresponding gamma/alpha-peptide. Journal of the American Chemical Society , 142 (3). pp. 1382-1393. ISSN: 1520-5126 | doi: https://dx.doi.org/10.1021/jacs.9b10861

Schweicher, G. , D'Avino, G. , Ruggiero, M. , Harkin, D. , Broch, K. , Venkateshvaran, D. , Liu, G. , Richard, A. , Ruzié, C. , Armstrong, J. , Kennedy, A. , Shankland, K. , Takimiya, K. , Geerts, Y. , Zeitler, J. , Fratini, S. , Sirringhaus, H. (2019) Chasing the ‘killer’ phonon mode for the rational design of low disorder, high mobility molecular semiconductors. Advanced Materials , 31 (43). ISSN: 0935-9648 | doi: https://dx.doi.org/10.1002/adma.201902407
Nicholls, D. , Elleman, C. , Shankland, N. , Shankland, K. (2019) A new crystalline form of αβ-D-lactose prepared by oven drying a concentrated aqueous solution of D-lactose. Acta Crystallographica Section C - Crystal Structure Communications , 75 (7). pp. 904-909. ISSN: 1600-5759 | doi: https://dx.doi.org/10.1107/S2053229619008210
Salimi, S. , Hart, L. , Feula, A. , Hermida-Merino, D. , Touré, A. , Kabova, E. , Ruiz-Cantu, L. , Irvine, D. , Wildman, R. , Shankland, K. , Hayes, W. (2019) Property enhancement of healable supramolecular polyurethanes. European Polymer Journal , 118 pp. 88-96. ISSN: 0014-3057 | doi: https://dx.doi.org/10.1016/j.eurpolymj.2019.05.042

Cobb, A. , Dell’Isola, A. , Abdulsattar, B. , McLachlan, M. , Neuman, B. , Müller, C. , Shankland, K. , Al-Mulla, H. , Binks, A. , Elvidge, W. (2018) Synthesis and antiviral activity of novel spirocyclic nucleosides. New Journal of Chemistry , 42 (22). pp. 18363-18380. ISSN: 1144-0546 | doi: https://dx.doi.org/10.1039/c8nj02777c
Gadd, A. , Castelletto, V. , Kabova, E. , Shankland, K. , Perrie, Y. , Hamley, I. , Cobb, A. , Greco, F. , Edwards, A. (2018) High potency of lipid conjugated TLR7 agonist requires nanoparticulate or liposomal formulation. European Journal of Pharmaceutical Sciences , 123 pp. 268-276. ISSN: 0928-0987 | doi: https://dx.doi.org/10.1016/j.ejps.2018.07.048
Kabova, E. , Blundell, C. , Shankland, K. (2018) Pushing the limits of molecular crystal structure determination from powder diffraction data in high-throughput chemical environments. Journal of Pharmaceutical Sciences , 107 (8). pp. 2042-2047. ISSN: 0022-3549 | doi: https://dx.doi.org/10.1016/j.xphs.2018.04.010
Nicholls, D. , Shankland, K. , Spillman, M. , Elleman, C. (2018) Rietveld-based quantitative phase analysis of sugars in confectionery. Food Analytical Methods , 11 (10). pp. 2673-2681. ISSN: 1936-976X | doi: https://dx.doi.org/10.1007/s12161-018-1243-9
Nillson Lill, S. , Widdifield, C. , Pettersen, A. , Ankarberg, A. , Lindkvist, M. , Aldred, P. , Gracin, S. , Shankland, N. , Shankland, K. , Schantz, S. , Emsley, L. (2018) Elucidating an amorphous form stabilization mechanism of tenapanor hydrochloride: crystal structure analysis using Xray diffraction, NMR crystallography and molecular modelling. Molecular Pharmaceutics , 15 (4). pp. 1476-1487. ISSN: 1543-8392 | doi: https://dx.doi.org/10.1021/acs.molpharmaceut.7b01047
Parker, J. ORCID: 0000-0003-4121-5481 , Lignou, S. , Shankland, K. , Kurwie, P. , Griffiths, H. , Baines, D. (2018) Development of a technology for reducing polycyclic aromatic hydrocarbons in smoked food and smoked ingredients. Journal of Agricultural and Food Chemistry , 66 (10). pp. 2449-2458. ISSN: 0021-8561 | doi: https://dx.doi.org/10.1021/acs.jafc.6b05399

Kabova, E. , Cole, J. , Korb, O. , Williams, A. , Shankland, K. (2017) Improved crystal structure solution from powder diffraction data by the use of conformational information. Journal of Applied Crystallography , 50 pp. 1421-1427. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S1600576717012596
Kabova, E. , Cole, J. , Korb, O. , López-Ibáñez, M. , Williams, A. , Shankland, K. (2017) Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm. Journal of Applied Crystallography , 50 pp. 1411-1420. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S1600576717012602
Ravishankar, D. , Salamah, M. , Attina, A. , Pothi, R. , Vallance, T. , Javed, M. , Williams, H. , Alzahrani, E. , Kabova, E. , Vaiyapuri, R. , Shankland, K. , Gibbins, J. , Strohfeldt, K. , Greco, F. , Osborn, H. , Vaiyapuri, S. (2017) Ruthenium-conjugated chrysin analogues modulate platelet activity, thrombus formation and haemostasis with enhanced efficacy. Scientific Reports , 7 ISSN: 2045-2322 | doi: https://dx.doi.org/10.1038/s41598-017-05936-3

Al-Ani, W. , Shankland, K. , Cobb, A. (2016) Asymmetric organocatalytic synthesis of cyclopentane γ-nitroketones. Synlett , 27 (1). pp. 17-20. ISSN: 0936-5214 | doi: https://dx.doi.org/10.1055/s-0035-1560504

Spillman, M. , Shankland, K. , Williams, A. , Cole, J. (2015) CDASH: a cloud-enabled program for structure solution from powder diffraction data. Journal of Applied Crystallography , 48 (6). pp. 2033-2039. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S160057671502049X
Aitken, L. , Hammond, L. , Sundaram, R. , Shankland, K. , Brown, G. , Cobb, A. (2015) Asymmetric cyclopropanation of conjugated cyanosulfones using a novel cupreine organocatalyst: rapid access to d3-amino acids. Chemical Communications , 51 (70). pp. 13558-13561. ISSN: 1359-7345 | doi: https://dx.doi.org/10.1039/c5cc05158d
Warzecha, M. , Calvo-Castro, J. , Kennedy, A. , Macpherson, A. , Shankland, K. , Shankland, N. , McLean, A. , McHugh, C. (2015) Detection of nitroaromatic vapours with diketopyrrolopyrrole thin films: exploring the role of structural order and morphology on thin film properties and fluorescence quenching efficiency. Chemical Communications , 51 (6). pp. 1143-1146. ISSN: 1359-7345 | doi: https://dx.doi.org/10.1039/c4cc08468c

Mazzeo, P. , Maini, L. , Petrolati, A. , Fattori, V. , Shankland, K. , Braga, D. (2014) Phosphorescence quantum yield enhanced by intermolecular hydrogen bonds in Cu4I4 clusters in the solid state. Dalton Transactions , 43 (25). pp. 9448-9455. ISSN: 1364-5447 | doi: https://dx.doi.org/10.1039/c4dt00218k
Arlin, J. , Bhardwaj, R. , Johnston, A. , Miller, G. , Bardin, J. , MacDougall, F. , Fernandes, P. , Shankland, K. , David, W. , Florence, A. (2014) Structure and stability of two polymorphs of creatine and its monohydrate. Crystengcomm , 16 (35). pp. 8197-8204. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c4ce00508b
Dell'Isola, A. , McLachlan, M. , Neuman, B. , Al-Mullah, H. , Binks, A. , Elvidge, W. , Shankland, K. , Cobb, A. (2014) Synthesis and antiviral properties of spirocyclic [1,2,3]-triazolooxazine nucleosides. Chemistry- A European Journal , 20 (37). pp. 11685-11689. ISSN: 0947-6539 | doi: https://dx.doi.org/10.1002/chem.201403560

Shankland, K. , Spillman, M. , Kabova, E. , Edgeley, D. , Shankland, N. (2013) The principles underlying the use of powder diffraction data in solving pharmaceutical crystal structures. Acta Crystallographica Section C - Crystal Structure Communications , 69 (11). pp. 1251-1259. ISSN: 1600-5759 | doi: https://dx.doi.org/10.1107/S0108270113028643
Buist, A. , Kennedy, A. , Shankland, K. , Shankland, N. , Spillman, M. (2013) Salt forms of Amides: protonation and polymorphism of Carbamazepine and Cytenamide. Crystal Growth & Design , 13 (11). pp. 5121-5127. ISSN: 1528-7483 | doi: https://dx.doi.org/10.1021/cg401341y
Majumder, M. , Buckton, G. , Rawlinson, C. , Williams, A. , Spillman, M. , Pidcok, E. , Shankland, K. (2013) Application of hydrogen-bond propensity calculations to an indomethacin–nicotinamide (1:1) co-crystal. CrystEngComm , 15 pp. 4041-4044. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c3ce40367j
Smart, P. , Mason, C. , Loader, J. , Meijer, A. , Florence, A. , Shankland, K. , Fletcher, A. , Thompson, S. , Brunelli, M. , Hill, A. , Brammer, L. (2013) Zipping and unzipping of a paddlewheel metal-organic framework to enable two-step synthetic and structural transformation. Chemistry- A European Journal , 19 (11). pp. 3552-3557. ISSN: 1521-3765 | doi: https://dx.doi.org/10.1002/chem.201204492
Rajkumar, S. , Shankland, K. , Goodman, J. , Cobb, A. (2013) Organocatalytic domino reaction of cyanosulfones: access to complex cyclohexane systems with quaternary carbon centers. Organic Letters , 15 (6). pp. 1386-1389. ISSN: 1523-7060 | doi: https://dx.doi.org/10.1021/ol400356k

Arlin, J. , Kennedy, A. , Shankland, K. (2012) Magnesium, calcium and strontium salts of phenylacetic acid. Acta Crystallographica Section C Crystal Structure Communications , 68 pp. M29-M33. ISSN: 0108-2701 | doi: https://dx.doi.org/10.1107/S0108270111055284
Rajkumar, S. , Shankland, K. , Brown, G. , Cobb, A. (2012) Organocatalytic enantioselective construction of nitrocyclohexanes containing multiple chiral centres via a cascade reaction. Chemical Science , 3 pp. 584-588. ISSN: 1478-6524 | doi: https://dx.doi.org/10.1039/C1SC00592H

Majumder, M. , Buckton, G. , Rawlinson-Malone, C. , Williams, A. , Spillman, M. , Shankland, N. , Shankland, K. (2011) A carbamazepine-indomethacin (1 : 1) cocrystal produced by milling. Crystengcomm , 13 (21). pp. 6327-6328. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c1ce05650f
Majumder, M. , Buckton, G. , Rawlinson-Malone, C. , Williams, A. , Spillman, M. , Shankland, N. , Shankland, K. (2011) A carbamazepine-indomethacin (1:1) cocrystal produced by milling. Crystengcomm , 13 (21). pp. 6327-6328. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c1ce05650f
Thomas, L. , Craig, G. , Gutmann, M. , Parkin, A. , Shankland, K. , Wilson, C. (2011) Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine . CrystEngComm , 13 (10). pp. 3349-3354. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c1ce05139c

Markvardsen, A. , Puphaiboon, K. , Arjeneh, M. , Shankland, K. , Guest, H. , Griffin, T. , Badham, D. , Flannery, D. (2010) Jpowder: a Java-based program for the display and examination of powder diffraction data. Journal of Applied Crystallography , 43 (6). pp. 1532-1534. ISSN: 1600-5767 | doi: https://dx.doi.org/10.1107/S0021889810041543
Minguez Espallargas, G. , van de Streek, J. , Fernandes, P. , Florence, A. , Brunelli, M. , Shankland, K. , Brammer, L. (2010) Mechanistic insights into a gas–solid reaction in molecular crystals: the role of hydrogen bonding. Angewandte Chemie International Edition , 49 (47). pp. 8892-8896. ISSN: 1433-7851 | doi: https://dx.doi.org/10.1002/anie.201003265
Nodes, W. , Shankland, K. , Rajkumar, S. , Cobb, A. (2010) Asymmetric phase-transfer-catalyzed synthesis of five-membered cyclic gamma-Amino acid precursors. Synlett , 2010 (20). pp. 3011-3014. ISSN: 1437-2096 | doi: https://dx.doi.org/10.1055/s-0030-1259050
Oswald, I. , Lennie, A. , Pulham, C. , Shankland, K. (2010) High-pressure structural studies of the pharmaceutical, chlorothiazide. Crystengcomm , 12 (9). pp. 2533-2540. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c001355b
Shankland, K. , Markvardsen, A. , Rowlatt, C. , Shankland, N. , David, W. (2010) A benchmark method for global optimization problems in structure determination from powder diffraction data. Journal of Applied Crystallography , 43 (3). pp. 401-406. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S0021889810008113
Billinge, S. , Dykhne, T. , Juhas, P. , Bozin, E. , Taylor, R. , Florence, A. , Shankland, K. (2010) Characterisation of amorphous and nanocrystalline molecular materials by total scattering. Crystengcomm , 12 (5). pp. 1366-1368. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/b915453a

Parker, S. , Refson, K. , Tavender, S. , Albers, P. , Hannebauer, B. , Janik, M. , Muller, A. , Martens, J. , Watzke, M. , Shankland, K. , Leech, C. , Offermanns, H. (2009) Vibrational spectroscopy of a compound with a CS7 ring. Journal of Raman Spectroscopy , 40 (6). pp. 703-708. ISSN: 0377-0486 | doi: DOI:10.1002/jrs.2270
Martins, D. , Middlemiss, D. , Pulham, C. , Wilson, C. , Weller, M. , Henry, P. , Shankland, N. , Shankland, K. , Marshall, W. , Ibberson, R. , Knight, K. , Moggach, S. , Brunelli, M. , Morrison, C. (2009) Temperature- and Pressure-induced Proton Transfer in the 1:1 Adduct Formed between Squaric Acid and 4,4 '-Bipyridine. Journal of the American Chemical Society , 131 (11). pp. 3884-3893. ISSN: 0002-7863 | doi: DOI:10.1021/ja8082973
Griffin, T. , Shankland, K. , van de Streek, J. , Cole, J. (2009) MDASH: a multi-core-enabled program for structure solution from powder diffraction data. Journal of Applied Crystallography , 42 (2). pp. 360-361. ISSN: 0021-8898 | doi: DOI:10.1107/S0021889809006852
Griffin, T. , Shankland, K. , van de Streek, J. , Cole, J. (2009) GDASH: a grid-enabled program for structure solution from powder diffraction data. Journal of Applied Crystallography , 42 (2). pp. 356-359. ISSN: 0021-8898 | doi: DOI:10.1107/S0021889809006840
Espallargas, G. , Zordan, F. , Marin, L. , Adams, H. , Shankland, K. , van de Streek, J. , Brammer, L. (2009) Rational modification of the hierarchy of intermolecular interactions in molecular crystal structures by using tunable halogen bonds. Chemistry - A European Journal , 15 (31). pp. 7554-7568. ISSN: 0947-6539 | doi: https://dx.doi.org/10.1002/chem.200900410

David, . and Shankland, . (2008) Structure determination from powder diffraction data. Acta Crystallographica Section A , 64 (1). pp. 52-64. ISSN: 0108-7673 | doi: https://dx.doi.org/10.1107/S0108767307064252
Fernandes, P. , Florence, A. , Fabbiani, F. , David, W. , Shankland, K. (2008) Urea-N,N-dimethylacetamide (1/1). Acta Crystallographica Section E: Structure Reports Online , 64 (2). pp. o355. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536807067232
Fernandes, . , Shankland, . , David, . , Markvardsen, . , Florence, . , Shankland, . , Leech, . (2008) A differential thermal expansion approach to crystal structure determination from powder diffraction data. Journal of Applied Crystallography , 41 (6). pp. 1089-1094. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S0021889808030872
Florence, . , Bedford, . , Fabbiani, . , Shankland, . , Gelbrich, . , Hursthouse, . , Shankland, . , Johnston, . , Fernandes, . (2008) Two-dimensional similarity between forms I and II of cytenamide, a carbamazepine analogue. Crystengcomm , 10 (7). pp. 811-813. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/b719717a
Florence, . , Shankland, . , Gelbrich, . , Hursthouse, . , Shankland, . , Johnston, . , Fernandes, . , Leech, . (2008) A catemer-to-dimer structural transformation in cyheptamide. Crystengcomm , 10 (1). pp. 26-28. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/b712547j
Janbon, . , Davey, . , Shankland, . (2008) The crystal structure of a metastable polymorph of para-azoxyanisole. Crystengcomm , 10 (3). pp. 279-282. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/b715934j
Johnston, A. , Florence, A. , Fabbiani, F. , Shankland, K. , Bedford, C. (2008) Cytenamide-1,4-dioxane (2/1). Acta Crystallographica Section E: Structure Reports Online , 64 (7). pp. o1345-o1346. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536808018709
Johnston, A. , Florence, A. , Fabbiani, F. , Shankland, K. , Bedford, C. (2008) Cytenamide-butyric acid (1/1). Acta Crystallographica Section E: Structure Reports Online , 64 (7). pp. o1295-o1296. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536808018059
Johnston, A. , Florence, A. , Fabianni, F. , Shankland, K. , Bedford, C. (2008) Cytenamide acetic acid solvate. Acta Crystallographica Section E: Structure Reports Online , 64 (6). pp. o1175. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S160053680801550X
Johnston, A. , Florence, A. , Fabianni, F. , Shankland, K. , Bedford, C. , Bardin, J. (2008) Cytenamide trifluoroacetic acid solvate. Acta Crystallographica Section E: Structure Reports Online , 64 (7). pp. o1215-o1216. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536808016577
Leech, . , Fabbiani, . , Shankland, . , David, . , Ibberson, . (2008) Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data. Acta Crystallographica Section B , 64 (1). pp. 101-107. ISSN: 0108-7681 | doi: https://dx.doi.org/10.1107/S010876810705687X
Markvardsen, . , Shankland, . , David, . , Johnston, . , Ibberson, . , Tucker, . , Nowell, . , Griffin, . (2008) ExtSym: a program to aid space-group determination from powder diffraction data. Journal of Applied Crystallography , 41 (6). pp. 1177-1181. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S0021889808031087
Moreno-Fuquen, . , Valderrama-N, . , Shankland, . , Fabbiani, . , Markvardsen, . (2008) Three-centre hydrogen bonds in triphenylphosphine oxide-hydroquinone (1/1). Acta Crystallographica Section E , 64 (2). pp. O367-U1679 . ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536807067414
Torrisi, . , Leech, . , Shankland, . , David, . , Ibberson, . , Benet-Buchholz, . , Boese, . , Leslie, . , Catlow, . , Price, . (2008) Solid phases of cyclopentane: combined experimental and simulation study. Journal of Physical Chemistry , 112 (12). pp. 3746-3758. ISSN: 1520-6106 | doi: https://dx.doi.org/10.1021/jp710017y
Mohamed, . , Barnett, . , Tocher, . , Price, . , Shankland, . , Leech, . (2008) Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening. Crystengcomm , 10 (4). pp. 399-404. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/b714566g
David, W. and Shankland, K. (2008) Structure determination from powder diffraction data. Acta Crystallographica Section A , 64 (1). pp. 52-64. ISSN: 0108-7673 | doi: https://dx.doi.org/10.1107/S0108767307064252

Fernandes, P. , Bardin, J. , Johnston, A. , Florence, A. , Leech, C. , David, W. , Shankland, K. (2007) Carbamazepine trifluoroacetic acid solvate. Acta Crystallographica Section E: Structure Reports Online , 63 (11). pp. o4269. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536807045333

Kenneth Shankland

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