Information card for entry 2214286

Structure parameters

• Chemical name: 2-Methyl-4-nitro-1-(4-nitrophenyl)-1H-imidazole
• Formula: C10 H8 N4 O4
• Calculated formula: C10 H8 N4 O4
• SMILES: n1(c2ccc(N(=O)=O)cc2)c(C)nc(N(=O)=O)c1
• Title of publication: 2-Methyl-4-nitro-1-(4-nitrophenyl)-1<i>H</i>-imidazole
• Authors of publication: Wagner, Paweł; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3083 - o3083
• a: 8.1416 ± 0.0009 Å
• b: 12.7121 ± 0.001 Å
• c: 20.7789 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2150.6 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0666
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes