Information card for entry 4107362

Structure parameters

• Formula: C65 H60 O5
• Calculated formula: C65 H60 O5
• SMILES: c12c3c4c5c1c1cc(c5cc(c4cc(c3cc(c2cc1c1c(cc(cc1C)OC)C)c1c(cc(cc1C)OC)C)c1c(cc(cc1C)OC)C)c1c(cc(cc1C)OC)C)c1c(cc(cc1C)OC)C
• Title of publication: Steric Isotope Effects Gauged by the Bowl-Inversion Barrier in Selectively Deuterated Pentaarylcorannulenes
• Authors of publication: Tomoharu Hayama; Kim K. Baldridge; Yao-Ting Wu; Anthony Linden; Jay S. Siegel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1583 - 1591
• a: 9.2186 ± 0.0003 Å
• b: 11.7478 ± 0.0003 Å
• c: 12.7738 ± 0.0003 Å
• α: 83.2188 ± 0.0015°
• β: 70.2479 ± 0.0014°
• γ: 76.7223 ± 0.0016°
• Cell volume: 1265.95 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No