Information card for entry 4115760

Structure parameters

• Chemical name: 5,6,8-Tri(t-butyl)-2,3-bis(4-bromophenyl)-1,4-diphenylnaphthalene
• Formula: C46 H46 Br2
• Calculated formula: C46 H46 Br2
• SMILES: Brc1ccc(c2c(c3c(c(c2c2ccc(Br)cc2)c2ccccc2)c(c(cc3C(C)(C)C)C(C)(C)C)C(C)(C)C)c2ccccc2)cc1
• Title of publication: Synthesis of an Extremely Crowded Naphthalene via a Stable Norbornadienone
• Authors of publication: Jiajia Zhang; Douglas M. Ho; Robert A. Pascal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 10919 - 10926
• a: 13.7798 ± 0.0004 Å
• b: 10.6379 ± 0.0003 Å
• c: 27.2058 ± 0.0009 Å
• α: 90°
• β: 104.034 ± 0.001°
• γ: 90°
• Cell volume: 3869 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0788
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.1132
• Weighted residual factors for significantly intense reflections: 0.1005
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No