Information card for entry 2234851

Structure parameters

• Chemical name: 1-{[4'-(1<i>H</i>-1,2,4-Triazol-2-ium-1-ylmethyl)biphenyl-4-yl]methyl}- 1<i>H</i>-1,2,4-triazol-2-ium bis(3-carboxy-5-iodobenzoate)‒5-iodobenzene-3,5-dicarboxylic acid‒water (1/2/2)
• Formula: C50 H40 I4 N6 O18
• Calculated formula: C50 H40 I4 N6 O18
• SMILES: Ic1cc(cc(C(=O)O)c1)C(=O)O.Ic1cc(cc(C(=O)O)c1)C(=O)[O-].n1([nH+]cnc1)Cc1ccc(cc1)c1ccc(Cn2[nH+]cnc2)cc1.O.C(=O)(c1cc(cc(c1)I)C(=O)O)O.C(=O)(O)c1cc(cc(I)c1)C(=O)[O-].O
• Title of publication: 1-{[4'-(1<i>H</i>-1,2,4-Triazol-2-ium-1-ylmethyl)biphenyl-4-yl]methyl}-1<i>H</i>-1,2,4-triazol-2-ium bis(3-carboxy-5-iodobenzoate)‒5-iodobenzene-3,5-dicarboxylic acid‒water (1/2/2)
• Authors of publication: Zhang, Kou-Lin; Deng, Ye; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1362
• a: 8.262 ± 0.0009 Å
• b: 9.6859 ± 0.001 Å
• c: 18.661 ± 0.002 Å
• α: 85.413 ± 0.001°
• β: 89.262 ± 0.001°
• γ: 65.084 ± 0.001°
• Cell volume: 1349.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes