Article

Majumder, M., Buckton, G., Rawlinson, C. F., Williams, A. C., Spillman, M. J., Pidcok, E. and 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: 10.1039/c3ce40367j

Rajkumar, S., Shankland, K., Goodman, J. M. and Cobb, A. J.A. (2013) Organocatalytic domino reaction of cyanosulfones: access to complex cyclohexane systems with quaternary carbon centers. Organic Letters. ISSN 1523-7060 doi: 10.1021/ol400356k

Smart, P., Mason, C. A., Loader, J. R., Meijer, A. J. H. M., Florence, A. J., Shankland, K., Fletcher, A. J., Thompson, S. P., Brunelli, M., Hill, A. H. and 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: 10.1002/chem.201204492

Rajkumar, S., Shankland, K., Brown, G. D. and 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: 10.1039/C1SC00592H

Arlin, J.-B., Kennedy, A. R. and Shankland, K. (2012) Magnesium, calcium and strontium salts of phenylacetic acid. Acta Crystallographica Section C Crystal Structure Communications, 68. M29-M33. ISSN 0108-2701 doi: 10.1107/S0108270111055284

Thomas, L. H., Craig, G. A., Gutmann, M. J., Parkin, A., Shankland, K. and Wilson, C. 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: 10.1039/c1ce05139c

Majumder, M., Buckton, G., Rawlinson-Malone, C., Williams, A., Spillman, M., Shankland, N. and Shankland, K. (2011) A carbamazepine-indomethacin (1:1) cocrystal produced by milling. Crystengcomm, 13 (21). pp. 6327-6328. ISSN 1466-8033 doi: 10.1039/c1ce05650f

Nodes, W. J., Shankland, K., Rajkumar, S. and Cobb, A. J. 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: 10.1055/s-0030-1259050

Shankland, K., Markvardsen, A. J., Rowlatt, C., Shankland, N. and David, W. I. F. (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: 10.1107/S0021889810008113

Billinge, S. , Dykhne, T., Juhas, P., Bozin, E., Taylor, R., Florence, A. and Shankland, K. (2010) Characterisation of amorphous and nanocrystalline molecular materials by total scattering. Crystengcomm, 12 (5). pp. 1366-1368. ISSN 1466-8033 doi: 10.1039/b915453a

Oswald, I. D. H., Lennie, A. R., Pulham, C. R. and Shankland, K. (2010) High-pressure structural studies of the pharmaceutical, chlorothiazide. Crystengcomm, 12 (9). pp. 2533-2540. ISSN 1466-8033 doi: 10.1039/c001355b

Markvardsen, A. J., Puphaiboon, K., Arjeneh, M., Shankland, K., Guest, H. L., Griffin, T. A. N., Badham, D. R. and Flannery, D. W. (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: 10.1107/S0021889810041543

Minguez Espallargas, G., van de Streek, J., Fernandes, P., Florence, A. J., Brunelli, M., Shankland, K. and 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: 10.1002/anie.201003265

Parker, S. F., Refson, K., Tavender, S. M., Albers, P., Hannebauer, B., Janik, M., Muller, A., Martens, J., Watzke, M., Shankland, K., Leech, C. and 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

Griffin, T. A. N., Shankland, K., van de Streek, J. V. and 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

Martins, D. M. S., Middlemiss, D. S., Pulham, C. R., Wilson, C. C., Weller, M. T., Henry, P. F., Shankland, N., Shankland, K., Marshall, W. G., Ibberson, R. M., Knight, K., Moggach, S., Brunelli, M. and Morrison, C. A. (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. A. N., Shankland, K., van de Streek, J. V. and 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

Espallargas, G. M., Zordan, F., Marin, L. A., Adams, H., Shankland, K., van de Streek, J. and 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: 10.1002/chem.200900410

Johnston, A., Florence, A. J., Fabianni, F. J. A., Shankland, K., Bedford, C. T. and Bardin, J. (2008) Cytenamide trifluoroacetic acid solvate. Acta Crystallographica Section E: Structure Reports Online, 64 (7). o1215-o1216. ISSN 1600-5368 doi: 10.1107/S1600536808016577

Johnston, A., Florence, A. J., Fabbiani, F. J. A., Shankland, K. and Bedford, C. T. (2008) Cytenamide-1,4-dioxane (2/1). Acta Crystallographica Section E: Structure Reports Online, 64 (7). o1345-o1346. ISSN 1600-5368 doi: 10.1107/S1600536808018709

Johnston, A., Florence, A. J., Fabbiani, F. J. A., Shankland, K. and Bedford, C. T. (2008) Cytenamide-butyric acid (1/1). Acta Crystallographica Section E: Structure Reports Online, 64 (7). o1295-o1296. ISSN 1600-5368 doi: 10.1107/S1600536808018059

Johnston, A., Florence, A. J., Fabianni, F. J. A., Shankland, K. and Bedford, C. T. (2008) Cytenamide acetic acid solvate. Acta Crystallographica Section E: Structure Reports Online, 64 (6). o1175. ISSN 1600-5368 doi: 10.1107/S160053680801550X

Fernandes, P., Florence, A. J., Fabbiani, F., David, W. I. F. and Shankland, K. (2008) Urea-N,N-dimethylacetamide (1/1). Acta Crystallographica Section E: Structure Reports Online, 64 (2). o355. ISSN 1600-5368 doi: 10.1107/S1600536807067232

David, W. I. F. and Shankland, K. (2008) Structure determination from powder diffraction data. Acta Crystallographica Section A, 64 (1). pp. 52-64. ISSN 0108-7673 doi: 10.1107/S0108767307064252

Leech, C.K., Fabbiani, F.P.A., Shankland, K., David, W.I.F. and Ibberson, R.M. (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: 10.1107/S010876810705687X

Mohamed, S., Barnett, S.A., Tocher, D.A., Price, S.L., Shankland, K. and Leech, C.K. (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: 10.1039/b714566g

Markvardsen, A.J., Shankland, K., David, W.I.F., Johnston, J.C., Ibberson, R.M., Tucker, M., Nowell, H. and Griffin, T. (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: 10.1107/S0021889808031087

Torrisi, A., Leech, C.K., Shankland, K., David, W.I.F., Ibberson, R.M., Benet-Buchholz, J., Boese, R., Leslie, M., Catlow, C.R.A. and Price, S.L. (2008) Solid phases of cyclopentane: combined experimental and simulation study. Journal of Physical Chemistry, 112 (12). pp. 3746-3758. ISSN 1520-6106 doi: 10.1021/jp710017y

David, W.I.F. and Shankland, K. (2008) Structure determination from powder diffraction data. Acta Crystallographica Section A, 64 (1). pp. 52-64. ISSN 0108-7673 doi: 10.1107/S0108767307064252

Moreno-Fuquen, R., Valderrama-N, J., Shankland, K., Fabbiani, F.P.A. and Markvardsen, A.J. (2008) Three-centre hydrogen bonds in triphenylphosphine oxide-hydroquinone (1/1). Acta Crystallographica Section E, 64 (2). O367-U1679 . ISSN 1600-5368 doi: 10.1107/S1600536807067414

Florence, A.J., Bedford, C.T., Fabbiani, F.P.A., Shankland, K., Gelbrich, T., Hursthouse, M.B., Shankland, N., Johnston, A. and Fernandes, P. (2008) Two-dimensional similarity between forms I and II of cytenamide, a carbamazepine analogue. Crystengcomm, 10 (7). pp. 811-813. ISSN 1466-8033 doi: 10.1039/b719717a

Florence, A.J., Shankland, K., Gelbrich, T., Hursthouse, M.B., Shankland, N., Johnston, A., Fernandes, P. and Leech, C.K. (2008) A catemer-to-dimer structural transformation in cyheptamide. Crystengcomm, 10 (1). pp. 26-28. ISSN 1466-8033 doi: 10.1039/b712547j

Janbon, S., Davey, R.J. and Shankland, K. (2008) The crystal structure of a metastable polymorph of para-azoxyanisole. Crystengcomm, 10 (3). pp. 279-282. ISSN 1466-8033 doi: 10.1039/b715934j

Fernandes, P., Shankland, K., David, W.I.F., Markvardsen, A.J., Florence, A.J., Shankland, N. and Leech, C.K. (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: 10.1107/S0021889808030872

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