Information card for entry 2011773

Structure parameters

• Chemical name: 4-[1H-Benzimidazolium]-Benzene Carbonic Acid dihydrate solvate
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: [nH+]1c2ccccc2[nH]c1c1ccc(cc1)C(=O)[O-].O.O
• Title of publication: 4-(1<i>H</i>-Benzimidazol-3-ium-2-yl)benzoate dihydrate
• Authors of publication: Jian, Fangfang; Bei, Fengli; Yang, Xujie; Lu, Lude; Wang, Xin; Abdul Razak, Ibrahim; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 176 - 177
• a: 4.5541 ± 0.0002 Å
• b: 16.314 ± 0.0008 Å
• c: 17.5245 ± 0.0009 Å
• α: 90°
• β: 96.234 ± 0.002°
• γ: 90°
• Cell volume: 1294.29 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes