Information card for entry 1520467

Structure parameters

• Formula: C27 H21 N O
• Calculated formula: C27 H21 N O
• SMILES: O=Cc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
• Title of publication: C27H21N1O1
• Authors of publication: Tizzard, Graham J.; Coles, Simon J.; Hursthouse, Michael B.; Holliman, Peter J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2010
• Pages of publication: 1251
• a: 10.1895 ± 0.001 Å
• b: 11.4764 ± 0.0016 Å
• c: 17.763 ± 0.003 Å
• α: 102.487 ± 0.005°
• β: 96.931 ± 0.008°
• γ: 101.36 ± 0.008°
• Cell volume: 1959.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1912
• Residual factor for significantly intense reflections: 0.1077
• Weighted residual factors for significantly intense reflections: 0.2145
• Weighted residual factors for all reflections included in the refinement: 0.255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No