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Theoretical insight into the disordered structure of ( Z )‐2‐[( E )‐(4‐methoxybenzylidene)hydrazinylidene]‐1,2‐diphenylethanone: the role of noncovalent interactions
Author(s) -
Tan Xue-Jie,
Wang Di,
Lei Xu-Gang,
Chen Jun-Peng
Publication year - 2018
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229618009762
Subject(s) - crystal structure , crystal (programming language) , quantum chemical , chemical physics , physics , materials science , crystallography , chemistry , molecule , quantum mechanics , computer science , programming language
A global glide disorder has been discovered during an X‐ray investigation of the crystal structure of ( Z )‐2‐[( E )‐(4‐methoxybenzylidene)hydrazinylidene]‐1,2‐diphenylethanone ( MHDE , C 22 H 18 N 2 O 2 ) at room temperature. In another crystal, however, such disorder disappears (still at room temperature). Even though the disorder may be partly due to the poor quality of the harvested crystal, the structure can shed light on the nature of disorder. With the help of quantum chemical calculations, it is found that the global disorder seems to be connected with the need for stabilization of the somewhat rigid but mobile and unstable molecular structure. The most relevant feature driving the packing of the disordered structure concerns the slight perturbations (such as glide) of two or more disorder components (fractional occupancies) distributed throughout the crystal.