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). p. 2224. 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
Related URLs:
Depositing User: Rachel Smith
Date Deposited: 15 Mar 2011 16:03
Last Modified: 31 Oct 2019 13:34
URI: https://ueaeprints.uea.ac.uk/id/eprint/26259
DOI: 10.1039/b922955h

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