Information card for entry 2207994

Structure parameters

• Chemical name: 2-(3-Methyl-2-nitrophenyl)benzimidazole
• Formula: C14 H11 N3 O2
• Calculated formula: C14 H11 N3 O2
• SMILES: O=N(=O)c1c(c2nc3ccccc3[nH]2)cccc1C
• Title of publication: 2-(3-Methyl-2-nitrophenyl)-1<i>H</i>-benzimidazole
• Authors of publication: Xue-Mei Li; Li-Ping Du; Jun Yang; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o582 - o583
• a: 7.755 ± 0.001 Å
• b: 17.229 ± 0.002 Å
• c: 9.7792 ± 0.0012 Å
• α: 90°
• β: 105.598 ± 0.002°
• γ: 90°
• Cell volume: 1258.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes