Dynamic simulation of orientational disorder in organic crystals: methyl groups, tri­fluoro­methyl groups and whole mol­ecules

Gavezzotti, A.

doi:10.1107/S2052520621012191

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 10
The distribution of C—C—C—F torsion angles in a crystal structure disordered at room temperature (CSD refcode HODHIS) and in the same structure at 100 K simulated by Monte Carlo. Molecules related by centrosymmetry have torsions of opposite signs, hence the doublet in the profile.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 3| June 2022| Pages 333-343

https://doi.org/10.1107/S2052520621012191

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