Information card for entry 2239228

Structure parameters

• Chemical name: 1-Methyl-2-methylsulfanyl-6-nitro-1<i>H</i>-benzimidazole
• Formula: C9 H9 N3 O2 S
• Calculated formula: C9 H9 N3 O2 S
• SMILES: c1(n(c2c(ccc(c2)N(=O)=O)n1)C)SC
• Title of publication: 1-Methyl-2-methylsulfanyl-6-nitro-1<i>H</i>-benzimidazole
• Authors of publication: El Ghozlani, Mohamed; Rakib, El Mostapha; Medaghri-Alaoui, Abdelouahid; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o407
• a: 11.7213 ± 0.0004 Å
• b: 11.8991 ± 0.0004 Å
• c: 7.3025 ± 0.0003 Å
• α: 90°
• β: 103.523 ± 0.001°
• γ: 90°
• Cell volume: 990.26 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes