Information card for entry 4026926

Structure parameters

• Formula: C50 H44 O2
• Calculated formula: C50 H44 O2
• SMILES: c12c(c(c3c(c1c1ccccc1)cccc3)c1ccccc1)cc1c(c2)[C@@]2(c3c(C4(c5c([C@@]1(C)C24C)cccc5)C)cccc3)C.O(C(=O)C)CC
• 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: 11.063 ± 0.003 Å
• b: 11.841 ± 0.003 Å
• c: 15.632 ± 0.004 Å
• α: 106.815 ± 0.013°
• β: 100.455 ± 0.013°
• γ: 97.499 ± 0.012°
• Cell volume: 1890.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No