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 4
The zero-rotation energy, E° (top), and the barriers to rotation for a sample of 35 disordered (full red circles) and 20 ordered (black squares) Ph–CF₃ groups (bottom). θ_max is the highest-barrier rotation away from the X-ray position (ideal value 60°). The axial label is the same in both frames.

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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