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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Abstract

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
UEA Research Groups:	Faculty of Science > Research Groups > Drug Delivery and Pharmaceutical Materials (former - to 2017) Faculty of Science > Research Groups > Pharmaceutical Materials and Soft Matter
Depositing User:	Rachel Smith
Date Deposited:	15 Mar 2011 16:03
Last Modified:	15 Dec 2022 01:28
URI:	https://ueaeprints.uea.ac.uk/id/eprint/26259
DOI:	10.1039/b922955h

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