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.
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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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