Information card for entry 2230790

Structure parameters

• Chemical name: 1,1'-[1,4-Phenylenebis(methylene)]bis(2-methyl-1<i>H</i>-imidazol-3-ium) 2,4-dicarboxybenzene-1,5-dicarboxylate monohydrate
• Formula: C26 H26 N4 O9
• Calculated formula: C26 H26 N4 O9
• SMILES: OC(=O)c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)[O-].[nH+]1c(n(Cc2ccc(Cn3c([nH+]cc3)C)cc2)cc1)C.O
• Title of publication: 1,1'-[1,4-Phenylenebis(methylene)]bis(2-methyl-1<i>H</i>-imidazol-3-ium) 2,4-dicarboxybenzene-1,5-dicarboxylate monohydrate
• Authors of publication: Dong, Gui-Ying; Liu, Tong-Fei; He, Cui-Hong; Deng, Xiao-Chen; Shi, Xiao-Ge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1696
• a: 9.7139 ± 0.0019 Å
• b: 19.428 ± 0.004 Å
• c: 13.856 ± 0.003 Å
• α: 90°
• β: 97.39 ± 0.03°
• γ: 90°
• Cell volume: 2593.2 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes