Predicting stoichiometry and structure of solvates

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

doi:10.1039/b922955h

Predicting stoichiometry and structure of solvates

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

Pharmaceutical Materials and Soft Matter

Research output: Contribution to journal › Article › peer-review

80 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 language	English
Pages (from-to)	2224-2226
Number of pages	3
Journal	Chemical Communications
Volume	46
Issue number	13
DOIs	https://doi.org/10.1039/b922955h
Publication status	Published - 2010

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10.1039/b922955h

Cite this

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title = "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.",

author = "Cruz-Cabeza, {Aurora J.} and Shyam Karki and Laszlo Fabian and Tomislav Fri{\v s}{\v c}i{\'c} and Day, {Graeme M.} and William Jones",

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AU - Karki, Shyam

AU - Fabian, Laszlo

AU - Friščić, Tomislav

AU - Day, Graeme M.

AU - Jones, William

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

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DO - 10.1039/b922955h

M3 - Article

VL - 46

SP - 2224

EP - 2226

JO - Chemical Communications

JF - Chemical Communications

SN - 1359-7345

IS - 13

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