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On the predictability of supramolecular interactions in molecular cocrystals-the view from the bench

Corpinot, MK; Stratford, SA; Arhangelskis, M; Anka-Lufford, J; Halasz, I; Judaš, N; Jones, W; (2016) On the predictability of supramolecular interactions in molecular cocrystals-the view from the bench. CrystEngComm , 18 (29) pp. 5434-5439. 10.1039/c6ce00293e. Green open access

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Abstract

A series of theophylline cocrystals involving fluorobenzoic acids was prepared and structurally characterised. The cocrystals display compositions and hydrogen-bond patterns that could not be predicted based on extensive literature/database surveys and the use of other tools. The study demonstrates that-without the use of first-principles crystal structure prediction methods-it is still remarkably difficult to predict and understand the outcomes of cocrystallisation attempts involving small and rigid molecules.

Type: Article
Title: On the predictability of supramolecular interactions in molecular cocrystals-the view from the bench
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/c6ce00293e
Publisher version: http://dx.doi.org/10.1039/c6ce00293e
Language: English
Additional information: Open Access Article. Published on 27 May 2016. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1512344
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