Information card for entry 4117003

Structure parameters

• Chemical name: 1,3,5-Tris(pentaphenylphenyl)benzene
• Formula: C116.5 H80.5 Cl7.5
• Calculated formula: C114 H78
• SMILES: c1(cc(cc(c1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: The Albatrossenes: Large, Cleft-Containing, Polyphenyl Polycyclic Aromatic Hydrocarbons
• Authors of publication: Ling Tong; Douglas M. Ho; Nancy J. Vogelaar; Clarence E. Schutt; Robert A. Pascal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 7291 - 7302
• a: 24.802 ± 0.031 Å
• b: 27.15 ± 0.024 Å
• c: 33.258 ± 0.042 Å
• α: 90°
• β: 98.77 ± 0.11°
• γ: 90°
• Cell volume: 22133 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections: 0.3191
• Weighted residual factors for significantly intense reflections: 0.2978
• Goodness-of-fit parameter for all reflections: 1.003
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No