Information card for entry 2214769

Structure parameters

• Chemical name: 5-Methoxy-2-methyl-4-nitro-1-phenyl-1H-imidazole
• Formula: C11 H11 N3 O3
• Calculated formula: C11 H11 N3 O3
• SMILES: n1(c2ccccc2)c(C)nc(N(=O)=O)c1OC
• Title of publication: 5-Methoxy-2-methyl-4-nitro-1-phenyl-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: 8
• Pages of publication: o3587 - o3587
• a: 6.6179 ± 0.0004 Å
• b: 7.4711 ± 0.0005 Å
• c: 23.1087 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1142.56 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes