Information card for entry 4500063

Structure parameters

• Formula: C78 H81 N9 O6
• Calculated formula: C78 H93 N12 O6
• Title of publication: Inclusion Compounds of Hexakis(4-cyanophenyl)benzene: Open Networks Maintained by C-H—N Interactions
• Authors of publication: Kenneth E. Maly; Thierry Maris; Eric Gagnon; James D. Wuest
• Journal of publication: Cryst. Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Pages of publication: 461 - 466
• a: 23.6533 ± 0.0002 Å
• b: 23.6533 ± 0.0002 Å
• c: 10.1601 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4922.8 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No