Information card for entry 4026929

Structure parameters

• Formula: C66 H66 O6
• Calculated formula: C66 H66 O6
• SMILES: c12ccccc1C1(c3ccccc3[C@]3(c4c([C@@]2(C13C)C)cc1c(c4)[C@H]2C3C([C@@H]1O2)[C@H]1c2c([C@@H]3O1)cc1c(c2)[C@@]2(c3ccccc3C3(c4ccccc4[C@]1(C23C)C)C)C)C)C.CC(=O)OCC.CC(=O)OCC.c12ccccc1C1(c3ccccc3[C@@]3(c4c([C@]2(C13C)C)cc1c(c4)[C@@H]2C3C([C@H]1O2)[C@@H]1c2c([C@H]3O1)cc1c(c2)[C@]2(c3ccccc3C3(c4ccccc4[C@@]1(C23C)C)C)C)C)C.CC(=O)OCC.CC(=O)OCC
• Title of publication: Single-wing Extended Tribenzotriquinacenes via Bowl-shaped Dehydrobenzene and Isobenzofuran Tribenzotriquinacene Derivatives
• Authors of publication: Wen-Xue Niu; Er-Qun Yang; Zi-Fa Shi; Xiao-Ping Cao; Dietmar Kuck
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1422 - 1434
• a: 15.19 ± 0.02 Å
• b: 10.119 ± 0.012 Å
• c: 34.09 ± 0.04 Å
• α: 90°
• β: 99.48 ± 0.02°
• γ: 90°
• Cell volume: 5168 ± 11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.2079
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No