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Figure 3
The zero-rotation energy, E° (top), and the barrier to rotation for 29 ordered and five disordered Ph–CH3 groups (bottom). θmax is the highest-barrier rotation away from the X-ray position (ideal value 60°), the corresponding θmin is in all cases equal to θmax ± 60°. Filled red circles are structures reported with methyl-group disorder. The inset shows the inter­locking of methyl H atoms (magenta) that produces a high barrier in the outlier (CSD ref­code OMONEJ). The axial label is the same in both frames.

Journal logoSTRUCTURAL 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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