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Issue 23, 2011
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Crystal-structure prediction of pyridine with four independent molecules

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Abstract

A crystal-structure prediction study with up to four independent molecules in all 230 space groups was undertaken for pyridine with a dispersion-corrected density functional theory method. The two known polymorphs, P212121 with Z′ = 1 and Pna21 with Z′ = 4, were found as ranks 1 and 2 in the correct stability order at low temperature. A pressure scan correctly predicts that the P212121 form is favoured under pressure. The completeness of the structure generation and the number of hypothetical crystal structures per energy interval are analysed as a function of Z′.

Graphical abstract: Crystal-structure prediction of pyridine with four independent molecules

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Supplementary files

Article information


Submitted
13 Jul 2011
Accepted
12 Sep 2011
First published
03 Oct 2011

CrystEngComm, 2011,13, 7135-7142
Article type
Paper

Crystal-structure prediction of pyridine with four independent molecules

J. van de Streek and M. A. Neumann, CrystEngComm, 2011, 13, 7135
DOI: 10.1039/C1CE05881A

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