Information card for entry 2227882

Structure parameters

• Chemical name: 2-[1-(1<i>H</i>-Benzimidazol-2-yl)propyl]-1<i>H</i>-benzimidazol-3-ium 3,5-dicarboxybenzoate‒benzene-1,3,5-tricarboxylic acid‒water (1/1/1)
• Formula: C35 H30 N4 O13
• Calculated formula: C35 H30 N4 O13
• SMILES: c1cccc2c1[nH]c(CCCc1nc3c(cccc3)[nH]1)[nH+]2.c1(cc(cc(c1)C(=O)[O-])C(=O)O)C(=O)O.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.O
• Title of publication: 2-[3-(1<i>H</i>-Benzimidazol-2-yl)propyl]-1<i>H</i>-benzimidazol-3-ium 3,5-dicarboxybenzoate‒benzene-1,3,5-tricarboxylic acid‒water (1/1/1)
• Authors of publication: Feng, Guo-dong; Jiang, Luan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2731
• a: 8.7711 ± 0.0003 Å
• b: 10.8389 ± 0.0006 Å
• c: 17.2999 ± 0.0009 Å
• α: 81.52 ± 0.005°
• β: 84.131 ± 0.004°
• γ: 86.998 ± 0.004°
• Cell volume: 1617.02 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes