Information card for entry 2227674

Structure parameters

• Common name: Tris(2-amino-5-chloropyridinium hydrogen phthalate) phthalic acid solvate
• Chemical name: 2-Amino-5-chloropyridinium 2-carboxybenzoate‒benzene-1,2-dicarboxylic acid (3/1)
• Formula: C47 H39 Cl3 N6 O16
• Calculated formula: C47 H39 Cl3 N6 O16
• SMILES: Clc1c[nH+]c(N)cc1.O=C(O)c1c(cccc1)C(=O)[O-].Clc1c[nH+]c(N)cc1.O=C(O)c1c(cccc1)C(=O)[O-].Clc1c[nH+]c(N)cc1.O=C(O)c1c(cccc1)C(=O)[O-].O=C(O)c1c(cccc1)C(=O)O
• Title of publication: 2-Amino-5-chloropyridinium 2-carboxybenzoate‒benzene-1,2-dicarboxylic acid (3/1)
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2535
• a: 9.8522 ± 0.0002 Å
• b: 14.0242 ± 0.0002 Å
• c: 17.4312 ± 0.0003 Å
• α: 68.92 ± 0.001°
• β: 87.507 ± 0.001°
• γ: 83.906 ± 0.001°
• Cell volume: 2234.54 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0416
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes