Information card for entry 2011706

Structure parameters

• Chemical name: 1-(1-phenyl-4-imidazolyl)-4-nitroimidazole
• Formula: C12 H9 N5 O2
• Calculated formula: C12 H9 N5 O2
• SMILES: n1(cc(n2cc(nc2)N(=O)=O)nc1)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: 14.143 ± 0.003 Å
• b: 3.888 ± 0.001 Å
• c: 20.66 ± 0.004 Å
• α: 90°
• β: 94.92 ± 0.03°
• γ: 90°
• Cell volume: 1131.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 301 K
• Number of distinct elements: 4
• 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: 0.1627
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.781
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes