Predicting stoichiometry and structure of solvates

Aurora J. Cruz-Cabeza, Shyam Karki, Laszlo Fabian, Tomislav Friščić, Graeme M. Day, William Jones

Research output: Contribution to journalArticlepeer-review

65 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)2224
Number of pages1
JournalChemical Communications
Volume46
Issue number13
DOIs
Publication statusPublished - 2010

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