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Issue 29, 2016
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On the predictability of supramolecular interactions in molecular cocrystals – the view from the bench

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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.

Graphical abstract: On the predictability of supramolecular interactions in molecular cocrystals – the view from the bench

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Article information


Submitted
03 Feb 2016
Accepted
27 May 2016
First published
27 May 2016

This article is Open Access

CrystEngComm, 2016,18, 5434-5439
Article type
Communication
Author version available

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

M. K. Corpinot, S. A. Stratford, M. Arhangelskis, J. Anka-Lufford, I. Halasz, N. Judaš, W. Jones and D. Bučar, CrystEngComm, 2016, 18, 5434
DOI: 10.1039/C6CE00293E

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