Information card for entry 2231392

Structure parameters

• Chemical name: 6-Methoxy-2-methyl-1-<i>m</i>-tolyl-1<i>H</i>-benzimidazole hemihydrate
• Formula: C16 H17 N2 O1.5
• Calculated formula: C16 H17 N2 O1.5
• SMILES: c1ccc(cc1n1c(C)nc2ccc(cc12)OC)C.O
• Title of publication: 6-Methoxy-2-methyl-1-<i>m</i>-tolyl-1<i>H</i>-benzimidazole hemihydrate
• Authors of publication: Fang, Xu-Bin; Fang, Lei; Liu, Xu-Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2263
• a: 16.0752 ± 0.0016 Å
• b: 13.914 ± 0.0014 Å
• c: 12.645 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2828.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes