Information card for entry 4117000

Structure parameters

• Chemical name: 1-Bromo-3,5-bis(1,3,4,5,6,7,8-heptaphenyl-2-naphthyl)benzene Nitrobenzene Solvate
• Formula: C116 H78 Br N O2
• Calculated formula: C110 H73 Br
• SMILES: Brc1cc(cc(c1)c1c(c2c(c(c1c1ccccc1)c1ccccc1)c(c(c(c2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(c2c(c(c1c1ccccc1)c1ccccc1)c(c(c(c2c1ccccc1)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: 16.922 ± 0.002 Å
• b: 13.627 ± 0.002 Å
• c: 20.291 ± 0.003 Å
• α: 77.741 ± 0.009°
• β: 72.291 ± 0.008°
• γ: 85.612 ± 0.008°
• Cell volume: 4355.3 ± 1.1 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2411
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections: 0.1886
• Weighted residual factors for significantly intense reflections: 0.1326
• Goodness-of-fit parameter for all reflections: 0.684
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No