Information card for entry 2230377

Structure parameters

• Chemical name: 2-Methyl-5-nitro-1<i>H</i>-benzimidazole monohydrate
• Formula: C8 H9 N3 O3
• Calculated formula: C8 H9 N3 O3
• SMILES: O=N(=O)c1cc2nc([nH]c2cc1)C.O
• Title of publication: 2-Methyl-5-nitro-1<i>H</i>-benzimidazole monohydrate
• Authors of publication: Ghalib, Raza Murad; Hashim, Rokiah; Sulaiman, Othman; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1523 - o1524
• a: 6.9051 ± 0.001 Å
• b: 7.1309 ± 0.0011 Å
• c: 10.0653 ± 0.0015 Å
• α: 79.421 ± 0.003°
• β: 73.062 ± 0.003°
• γ: 67.517 ± 0.003°
• Cell volume: 436.61 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0481
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes