Information card for entry 2006552

Structure parameters

• Formula: C31 H22 O3
• Calculated formula: C31 H22 O3
• SMILES: CO[C@]12c3ccccc3[C@H]3[C@]2(C(=O)c2ccccc2)[C@]3(c2c1cccc2)C(=O)c1ccccc1.CO[C@@]12c3ccccc3[C@@H]3[C@@]2(C(=O)c2ccccc2)[C@@]3(c2c1cccc2)C(=O)c1ccccc1
• Title of publication: Photoproducts Derived from 9-Substituted Dibenzobarrelenes
• Authors of publication: Muneer, M.; Rath, Nigam P.; George, M. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1475 - 1478
• a: 8.7753 ± 0.0001 Å
• b: 9.2567 ± 0.0001 Å
• c: 28.1011 ± 0.0002 Å
• α: 90°
• β: 92.934 ± 0.001°
• γ: 90°
• Cell volume: 2279.67 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.107
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No