Information card for entry 4125174

Structure parameters

• Formula: C57 H46 N2 O6
• Calculated formula: C57 H46 N2 O6
• SMILES: CC12C3c4c5C2c2c6C1c1c3c3c7c(c4ccc5c4cc(OC)c(OC)cc4c2ccc6c2cc(OC)c(OC)cc2c1cc3)cc(OC)c(OC)c7.n1ccccc1.n1ccccc1
• Title of publication: Three-Fold Scholl-Type Cycloheptatriene Ring Formation around a Tribenzotriquinacene Core: Toward Warped Graphenes.
• Authors of publication: Ip, Ho-Wang; Ng, Chun-Fai; Chow, Hak-Fun; Kuck, Dietmar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 42
• Pages of publication: 13778
• a: 12.002 ± 0.002 Å
• b: 12.2342 ± 0.0019 Å
• c: 15.114 ± 0.003 Å
• α: 102.499 ± 0.005°
• β: 99.728 ± 0.006°
• γ: 92.966 ± 0.006°
• Cell volume: 2126.5 ± 0.6 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No