Information card for entry 2016075

Structure parameters

• Chemical name: 2-Methyl-4-nitro-5-bromo-1H-imidazole
• Formula: C4 H4 Br N3 O2
• Calculated formula: C4 H4 Br N3 O2
• SMILES: [nH]1c(C)nc(N(=O)=O)c1Br
• Title of publication: Crystal packing of two 5-substituted 2-methyl-4-nitro-1<i>H</i>-imidazoles
• Authors of publication: Wagner, Paweł; Świerczek, Krzysztof; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o445 - o447
• a: 10.5281 ± 0.001 Å
• b: 7.4585 ± 0.0011 Å
• c: 16.341 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1283.2 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes