Information card for entry 2239261

Structure parameters

• Chemical name: Benzene-1,3,5-tricarboxylic acid‒pyridin-1-ium-4-olate (1/3)
• Formula: C24 H21 N3 O9
• Calculated formula: C24 H21 N3 O9
• SMILES: [nH]1ccc(=O)cc1.[nH]1ccc(=O)cc1.[nH]1ccc(=O)cc1.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O
• Title of publication: Benzene-1,3,5-tricarboxylic acid‒pyridinium-2-olate (1/3)
• Authors of publication: Campos-Gaxiola, José J.; Zamora Falcon, Felipe; Corral Higuera, Ramón; Höpfl, Herbert; Cruz-Enríquez, Adriana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o453 - o454
• a: 14.344 ± 0.002 Å
• b: 25.993 ± 0.005 Å
• c: 6.7047 ± 0.001 Å
• α: 90°
• β: 117.472 ± 0.002°
• γ: 90°
• Cell volume: 2217.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes