Information card for entry 4026927

Structure parameters

• Formula: C38 H30 O3
• Calculated formula: C38 H30 O3
• SMILES: C12(c3ccccc3[C@]3(C1(C)[C@](c1c2cccc1)(C)c1c3cc2[C@H]3O[C@@H](c2c1)[C@@H]1[C@H]3C(=O)c2ccccc2C1=O)C)C
• 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: 12.561 ± 0.01 Å
• b: 14.46 ± 0.011 Å
• c: 14.835 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2695 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No