Information card for entry 4500057

Structure parameters

• Formula: C50 H32 N6 O2
• Calculated formula: C50 H32 N6 O2
• SMILES: c1(c2ccc(C#N)cc2)c(c(c(c(c1c1ccc(cc1)C#N)c1ccc(cc1)C#N)c1ccc(cc1)C#N)c1ccc(cc1)C#N)c1ccc(cc1)C#N.CO.CO
• 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: 9.053 ± 0.0018 Å
• b: 15.12 ± 0.003 Å
• c: 15.057 ± 0.003 Å
• α: 90°
• β: 102.25 ± 0.03°
• γ: 90°
• Cell volume: 2014.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2073
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No