Information card for entry 2023424

Structure parameters

• Chemical name: Tris(2-methyl-1<i>H</i>-imidazol-3-ium) 5-carboxybenzene-1,3-dicarboxylate 3,5-dicarboxybenzoate
• Formula: C30 H30 N6 O12
• Calculated formula: C30 H30 N6 O12
• SMILES: O=C(O)c1cc(cc(c1)C(=O)O)C(=O)[O-].O=C([O-])c1cc(cc(c1)C(=O)O)C(=O)[O-].[nH]1c([nH+]cc1)C.[nH]1c([nH+]cc1)C.[nH]1cc[nH+]c1C
• Title of publication: Synthesis and structure of tris-(2-methyl-1<i>H</i>-imidazol-3-ium) 5-carb-oxy-benzene-1,3-di-carboxyl-ate 3,5-di-carb-oxy-benzoate.
• Authors of publication: Asprilla-Herrera, Lina Maria; Techert, Simone; Velazquez-Garcia, Jose de Jesus
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 303 - 309
• a: 14.172 ± 0.003 Å
• b: 15.902 ± 0.003 Å
• c: 14.644 ± 0.003 Å
• α: 90°
• β: 110.46 ± 0.03°
• γ: 90°
• Cell volume: 3092 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No