Information card for entry 5000396

Structure parameters

• Chemical name: 1,2,4-Tri(t-butyl)-5,6,7,8-tetraphenyl-9-oxo-1,4-dihydro-1,4-methanonaphthalene
• Formula: C47 H48 O
• Calculated formula: C47 H48 O
• SMILES: O=C1[C@]2(C(=C[C@@]1(c1c(c(c(c(c21)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C.O=C1[C@@]2(C(=C[C@]1(c1c(c(c(c(c21)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 22.8785 ± 0.0005 Å
• b: 12.4546 ± 0.0003 Å
• c: 25.6155 ± 0.0005 Å
• α: 90°
• β: 93.51 ± 0.001°
• γ: 90°
• Cell volume: 7285.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections: 0.1285
• Weighted residual factors for significantly intense reflections: 0.1122
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No