Information card for entry 2011705

Structure parameters

• Chemical name: 1-phenyl-4-nitroimidazole
• Formula: C9 H7 N3 O2
• Calculated formula: C9 H7 N3 O2
• SMILES: N(=O)(=O)c1ncn(c1)c1ccccc1
• Title of publication: Two 1-substituted 4-nitroimidazoles
• Authors of publication: Kubicki, Maciej; Borowiak, Teresa; Suwiński, Jerzy; Wagner, Paweł
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 106 - 108
• a: 11.088 ± 0.002 Å
• b: 6.884 ± 0.001 Å
• c: 21.976 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0504
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes