Information card for entry 2231981

Structure parameters

• Common name: 2-Methyl-1<i>H</i>-benzimidazol-3-ium hydrogen phthalate
• Chemical name: 2-Methyl-1<i>H</i>-benzimidazol-3-ium 2-carboxybenzoate
• Formula: C16 H14 N2 O4
• Calculated formula: C16 H14 N2 O4
• SMILES: [nH]1c([nH+]c2c1cccc2)C.[O-]C(=O)c1c(C(=O)O)cccc1
• Title of publication: 2-Methyl-1<i>H</i>-benzimidazol-3-ium hydrogen phthalate
• Authors of publication: Lin, Feng; Jin, Shouwen; Tong, Kai; He, Haidong; Yu, YuanQi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2592
• a: 3.8545 ± 0.0016 Å
• b: 17.689 ± 0.007 Å
• c: 20.752 ± 0.009 Å
• α: 86.754 ± 0.008°
• β: 86.585 ± 0.007°
• γ: 84.169 ± 0.007°
• Cell volume: 1403.3 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.182
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes