 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 11]](sx5028fig11mag.jpg)
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Figure 11
Dihedral angles (°) around the aryl–aryl bond in (1), (3) (from published X-ray data), (8′) and (12′). To generate (8′) and (12′), models of (8) and (12) were assembled from their crystal structure atom coordinates using Quantum CAChe4.5 (Fujitsu) and their geometries optimized with the Mechanics application using an augmented MM3 force field. The structures (8′) and (12′) are assumed to be nearby (but not necessarily global) steric energy minima. The number inside the seven-membered ring is the C7A—C11A—C11B—C4A dihedral angle; the other number is the C11—C11A—C11B—C1 dihedral angle. Symbols: (¶) highest of the two per unit cell; (¥) lowest of the two per unit cell. |
![[Figure 11]](sx5028fig11.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
