Issue 13, 2010

Predicting stoichiometry and structure of solvates

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

Supplementary files

Article information

Article type
Communication
Submitted
02 Nov 2009
Accepted
05 Feb 2010
First published
26 Feb 2010

Chem. Commun., 2010,46, 2224-2226

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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