Information card for entry 2019319

Structure parameters

• Chemical name: 4-Methyl-2-(4-methylpyridin-2-yl)pyridinium 2,4,5-tricarboxybenzoate monohydrate
• Formula: C22 H20 N2 O9
• Calculated formula: C22 H20 N2 O9
• SMILES: O=C(O)c1cc(c(cc1C(=O)[O-])C(=O)O)C(=O)O.O.n1ccc(cc1c1[nH+]ccc(c1)C)C
• Title of publication: Two-dimensional hydrogen-bonded supramolecular networks in the compounds of benzene-1,2,4,5-tetracarboxylic acid (pyromellitic acid) with 2,2'-biimidazole and 4,4'-dimethyl-2,2'-bipyridine
• Authors of publication: Zhong, Kai-Long
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1537 - 1540
• a: 9.5166 ± 0.0007 Å
• b: 9.997 ± 0.0008 Å
• c: 12.4106 ± 0.0008 Å
• α: 77.979 ± 0.006°
• β: 73.421 ± 0.006°
• γ: 62.655 ± 0.008°
• Cell volume: 1001.03 ± 0.15 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 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: 0.071
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No