Predicting stoichiometry and structure of solvates

Cruz-Cabeza, Aurora J., Karki, Shyam, Fabian, Laszlo, Friščić, Tomislav, Day, Graeme M. and Jones, William (2010) Predicting stoichiometry and structure of solvates. Chemical Communications, 46 (13). pp. 2224-2226. ISSN 1359-7345

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We demonstrate that crystal structure prediction calculations can be used to predict both the stoichiometry and structure of multicomponent molecular crystals. The methods are used here to determine the structure of a recently discovered acetic acid solvate of theobromine.

Item Type: Article
Faculty \ School: Faculty of Science > School of Pharmacy
Depositing User: Rachel Smith
Date Deposited: 15 Mar 2011 16:03
Last Modified: 15 Dec 2022 01:28
DOI: 10.1039/b922955h

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