Information card for entry 2022760

Structure parameters

• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• Title of publication: Polymorphic structures of 3-phenyl-1<i>H</i>-1,3-benzo-diazol-2(3<i>H</i>)-one.
• Authors of publication: Hong, Dabeen; Lee, Kyounghoon
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 6
• Pages of publication: 534 - 537
• a: 13.7925 ± 0.0003 Å
• b: 7.2652 ± 0.0001 Å
• c: 19.7956 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1983.62 ± 0.06 ų
• Cell temperature: 193.15 K
• Ambient diffraction temperature: 193.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes