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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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Publication details

The article was received on 13 Jul 2011, accepted on 12 Sep 2011 and first published on 03 Oct 2011


Article type: Paper
DOI: 10.1039/C1CE05881A
Citation: CrystEngComm, 2011,13, 7135-7142
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    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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