Information card for entry 2224576

Structure parameters

• Chemical name: 1-Methyl-4-(1-methyl-1<i>H</i>-benzimidazol-2-yl)pyridinium iodide
• Formula: C14 H14 I N3
• Calculated formula: C14 H14 I N3
• SMILES: C[n+]1ccc(cc1)c1nc2ccccc2n1C.[I-]
• Title of publication: 1-Methyl-4-(1-methyl-1<i>H</i>-benzimidazol-2-yl)pyridinium iodide
• Authors of publication: Wang, Fang-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o198
• a: 7.7048 ± 0.0015 Å
• b: 9.9264 ± 0.0018 Å
• c: 10.1772 ± 0.0019 Å
• α: 64.888 ± 0.003°
• β: 72.933 ± 0.003°
• γ: 76.394 ± 0.004°
• Cell volume: 668.2 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes