Information card for entry 2217967

Structure parameters

• Chemical name: 1-Methyl-6-nitro-1H-benzimidazole
• Formula: C8 H7 N3 O2
• Calculated formula: C8 H7 N3 O2
• SMILES: n1(cnc2ccc(cc12)N(=O)=O)C
• Title of publication: 1-Methyl-6-nitro-1<i>H</i>-benzimidazole
• Authors of publication: Lokaj, Jan; Kettmann, Viktor; Solčan, Tomáš; Katuščák, Svetozar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o671 - o672
• a: 12.852 ± 0.003 Å
• b: 7.043 ± 0.002 Å
• c: 17.69 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1601.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0742
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes