Information card for entry 4026928

Structure parameters

• Formula: C40 H33 Cl5 O3
• Calculated formula: C40 H33 Cl5 O3
• SMILES: c12ccccc1C1(c3ccccc3[C@@]3(c4c([C@]2(C13C)C)cc1c(c4)[C@H]2[C@H]3C(=O)c4ccccc4C(=O)[C@H]3[C@@H]1O2)C)C.C(Cl)(Cl)Cl.ClCCl
• 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: 11.98 ± 0.009 Å
• b: 11.128 ± 0.008 Å
• c: 12.993 ± 0.01 Å
• α: 90°
• β: 100.959 ± 0.008°
• γ: 90°
• Cell volume: 1701 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2018
• Residual factor for significantly intense reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.2812
• Weighted residual factors for all reflections included in the refinement: 0.3564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No