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 5
Compounds with one CF₃ group free (disordered) and one CF₃ group interlocked with the surroundings (ordered): CSD refcodes ENEHUB (top) and EDOROG01 (bottom). The red dashes denote the interlocking contact. The numbers in parentheses are the calculated ZL barriers (in kJ mol⁻¹).

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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