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Issue 13, 2010
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Predicting stoichiometry and structure of solvates

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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.

Graphical abstract: Predicting stoichiometry and structure of solvates

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Publication details

The article was received on 02 Nov 2009, accepted on 05 Feb 2010 and first published on 26 Feb 2010


Article type: Communication
DOI: 10.1039/B922955H
Chem. Commun., 2010,46, 2224-2226

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    Predicting stoichiometry and structure of solvates

    A. J. Cruz-Cabeza, S. Karki, L. Fábián, T. Friščić, G. M. Day and W. Jones, Chem. Commun., 2010, 46, 2224
    DOI: 10.1039/B922955H

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