Information card for entry 2231697

Structure parameters

• Chemical name: 2-Methyl-5-nitro-1<i>H</i>-benzimidazol-6-amine dihydrate
• Formula: C8 H12 N4 O4
• Calculated formula: C8 H12 N4 O4
• SMILES: O=N(=O)c1cc2nc([nH]c2cc1N)C.O.O
• Title of publication: 2-Methyl-5-nitro-1<i>H</i>-benzimidazol-6-amine dihydrate
• Authors of publication: Dinçer, Sebla; Dal, Hakan; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2490 - o2491
• a: 7.0475 ± 0.0003 Å
• b: 7.2801 ± 0.0003 Å
• c: 10.9906 ± 0.0004 Å
• α: 76.754 ± 0.003°
• β: 71.686 ± 0.002°
• γ: 71.809 ± 0.002°
• Cell volume: 503.18 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes