Bear, Joseph C;
Ghosh, Ronen E;
Cockcroft, Jeremy K;
(2024)
Perturbation of the Classic Binary Adduct C6H6:C6F6 by Chlorine Substitution.
Crystal Growth & Design
, 24
(7)
pp. 3021-3029.
10.1021/acs.cgd.4c00134.
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Abstract
This paper presents a comprehensive exploration of the impact of monochlorine substitution on the solid-state phases of the classic binary adduct C6H6:C6F6. Crystal structures for all four phases of C6H6:C6F5Cl were determined using single-crystal X-ray diffraction, with complementary data from differential scanning calorimetry (DSC) and variable-temperature powder X-ray diffraction (VT-PXRD). The study reveals that phases I and III would have been overlooked without the additional information provided by DSC and PXRD. Symmetry changes during the phase transitions, including the loss of 3-fold and mirror symmetry, are crucial for our understanding of the observed transformations. Comparisons with the prototype C6H6:C6F6, the methyl-substituted C6H5CH3:C6F6 and iodine-substituted analogue C6H6:(C6F5I)2 provide useful insights into the noncovalent interactions holding these cocrystals together. The experimental results herein may be useful for informing crystal structure prediction, especially in distinguishing between structures of similar energy.
| Type: | Article |
|---|---|
| Title: | Perturbation of the Classic Binary Adduct C6H6:C6F6 by Chlorine Substitution |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.cgd.4c00134 |
| Publisher version: | http://dx.doi.org/10.1021/acs.cgd.4c00134 |
| Language: | English |
| Additional information: | This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third-party material in this article are included in the Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| Keywords: | Adducts, Crystal structure, Molecular structure, Molecules, Phase transitions |
| 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/10190114 |
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