Information card for entry 2226600

Structure parameters

• Chemical name: Benzimidazolium 3,5-dicarboxybenzoate trihydrate
• Formula: C16 H18 N2 O9
• Calculated formula: C16 H18 N2 O9
• SMILES: [O-]C(=O)c1cc(cc(c1)C(=O)O)C(=O)O.[nH]1c2c([nH+]c1)cccc2.O.O.O
• Title of publication: Benzimidazolium 3,5-dicarboxybenzoate trihydrate
• Authors of publication: Chang, Hong; Yang, You-Li; Wang, Xiu-Guang; Yang, En-Cui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1738
• a: 3.8478 ± 0.0002 Å
• b: 10.2231 ± 0.0006 Å
• c: 11.2982 ± 0.0007 Å
• α: 85.522 ± 0.001°
• β: 80.707 ± 0.001°
• γ: 81.826 ± 0.001°
• Cell volume: 433.45 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes