Information card for entry 2005687

Structure parameters

• Formula: C31 H19 N O2
• Calculated formula: C31 H19 N O2
• SMILES: O=C([C@]12[C@H]3c4ccccc4[C@@]2([C@@]1(c1c3cccc1)C#N)C(=O)c1ccccc1)c1ccccc1.O=C([C@@]12[C@@H]3c4ccccc4[C@]2([C@]1(c1c3cccc1)C#N)C(=O)c1ccccc1)c1ccccc1
• Title of publication: The Photoproduct Derived from 9-Cyanodibenzobarrelene
• Authors of publication: Muneer, M.; George, M. V.; Rath, N. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2800 - 2802
• a: 9.078 ± 0.002 Å
• b: 14.909 ± 0.003 Å
• c: 16.576 ± 0.003 Å
• α: 90°
• β: 91.73 ± 0.03°
• γ: 90°
• Cell volume: 2242.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1184
• Weighted residual factors for significantly intense reflections: 0.1098
• Goodness-of-fit parameter for all reflections: 1.304
• Goodness-of-fit parameter for significantly intense reflections: 1.378
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes