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Predicting stoichiometry and structure of solvates

Predicting stoichiometry and structure of solvates
Predicting stoichiometry and structure of solvates
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.



1359-7345
2224-2226
Cruz-Cabeza, Aurora J.
6992b540-1934-4172-9655-7fcee52439ba
Karki, Shyam
2a2e5b32-f2a8-4b2e-b9a9-0f298f02a6a1
Fábián, László
3bcf43d0-8aef-49d4-a4d2-e10162f8ac6d
Friščić, Tomislav
26e7e7b1-fc27-4731-827b-f09eadc14d14
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e
Cruz-Cabeza, Aurora J.
6992b540-1934-4172-9655-7fcee52439ba
Karki, Shyam
2a2e5b32-f2a8-4b2e-b9a9-0f298f02a6a1
Fábián, László
3bcf43d0-8aef-49d4-a4d2-e10162f8ac6d
Friščić, Tomislav
26e7e7b1-fc27-4731-827b-f09eadc14d14
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Jones, William
3173abf0-1cfa-45f0-996e-2586b385c21e

Cruz-Cabeza, Aurora J., Karki, Shyam, Fábián, László, Friščić, Tomislav, Day, Graeme M. and Jones, William (2010) Predicting stoichiometry and structure of solvates. Chemical Communications, 46 (13), 2224-2226. (doi:10.1039/B922955H).

Record type: Article

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.



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More information

Published date: 26 February 2010
Organisations: Organic Chemistry: Synthesis, Catalysis and Flow, Computational Systems Chemistry

Identifiers

Local EPrints ID: 343433
URI: http://eprints.soton.ac.uk/id/eprint/343433
DOI: doi:10.1039/B922955H
ISSN: 1359-7345
PURE UUID: fe3e5331-ed47-4003-9c59-a6da3e3728f3
ORCID for Graeme M. Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 08 Oct 2012 13:49
Last modified: 15 Mar 2024 03:44

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Contributors

Author: Aurora J. Cruz-Cabeza
Author: Shyam Karki
Author: László Fábián
Author: Tomislav Friščić
Author: Graeme M. Day ORCID iD
Author: William Jones

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