Publication
Title
Comparison of computationally cheap methods for providing insight into the crystal packing of highly bromo­methyl­ated azo­benzenes
Author
Abstract
For five bromo­methyl­ated azo­benzenes, namely (E)-[4-(bromo­meth­yl)phen­yl][4-(di­bromo­meth­yl)phen­yl]diazene, C14H11Br3N2, (E)-1,2-bis­[4-(di­bromo­meth­yl)phen­yl]diazene, C14H10Br4N2, (E)-[3-(bromo­meth­yl)phen­yl][3-(di­bromo­meth­yl)phen­yl]diazene, C14H11Br3N2, (E)-[3-(di­bromo­meth­yl)phen­yl][3-(tri­bromo­meth­yl)phen­yl]diazene, C14H10Br4N2, and (E)-1,2-bis­[3-(di­bromo­meth­yl)phen­yl]diazene, C14H9Br5N2, the computationally cheap CLP PIXEL approach and CrystalExplorer were used for calculating lattice energies and performing Hirshfeld surface analysis via the enrichment ratios of atomic contacts. The procedures and caveats are discussed in detail. The findings from these tools are contrasted with the results of geometric analysis of the structures. We conclude that an energy-based discussion of the crystal packing provides substanti­ally more insight than one based purely on geometry, as has so long been the custom in crystallography. In addition, we find a surprising shortage of halogenhalogen inter­actions in these highly bromo­methyl­ated compounds.
Language
English
Source (journal)
Acta Crystallographica. Section C, Structural Chemistry. - -
Publication
2018
ISSN
2053-2296
Volume/pages
74 :12 (2018) , p. 1692-+
ISI
000452192900017
Pubmed ID
30516154
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 05.12.2018
Last edited 24.08.2021
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