Information card for entry 4117001

Structure parameters

• Chemical name: 1,3-bis(heptaphenyl-1-naphthyl)benzene
• Formula: C110 H74
• Calculated formula: C110 H74
• SMILES: c1(cc(ccc1)c1c(c(c(c2c(c(c(c(c12)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(c(c(c2c(c(c(c(c12)c1ccccc1)c1ccccc1)c1ccccc1)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: 12.433 ± 0.012 Å
• b: 25.507 ± 0.019 Å
• c: 27.736 ± 0.047 Å
• α: 114.89 ± 0.07°
• β: 100.08 ± 0.09°
• γ: 90.61 ± 0.08°
• Cell volume: 7821 ± 17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections: 0.1935
• Weighted residual factors for significantly intense reflections: 0.1831
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No