Information card for entry 1553753

Structure parameters

• Formula: C41 H27 O
• Calculated formula: C41 H27 O
• SMILES: OC12C3(C)[C@@H]4c5ccccc5[C@H]3c3c(ccc(c5c(c6ccc(c4c26)c2ccccc2)cccc5)c13)c1ccccc1
• Title of publication: Electronic and steric effects on the three-fold Scholl-type cycloheptatriene ring formation around a tribenzotriquinacene core
• Authors of publication: Ip, Ho-Wang; Chow, Hak-Fun; Kuck, Dietmar
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 817
• a: 23.6823 ± 0.0014 Å
• b: 14.1831 ± 0.0008 Å
• c: 19.4393 ± 0.001 Å
• α: 90°
• β: 101.921 ± 0.0017°
• γ: 90°
• Cell volume: 6388.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No