Issue 29, 2016

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

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

Supplementary files

Article information

Article type
Communication
Submitted
03 feb 2016
Accepted
27 maj 2016
First published
27 maj 2016
This article is Open Access
Creative Commons BY license

CrystEngComm, 2016,18, 5434-5439

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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