Information card for entry 2232747

Structure parameters

• Chemical name: 2,3-Diaminopyridinium 3-chlorobenzoate‒3-chlorobenzoic acid (1/1)
• Formula: C19 H17 Cl2 N3 O4
• Calculated formula: C19 H17 Cl2 N3 O4
• SMILES: [nH+]1c(N)c(N)ccc1.Clc1cc(ccc1)C(=O)O.Clc1cc(ccc1)C(=O)[O-]
• Title of publication: 2,3-Diaminopyridinium 3-chlorobenzoate‒3-chlorobenzoic acid (1/1)
• Authors of publication: Hemamalini, Madhukar; Goh, Jia Hao; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3498
• a: 33.3187 ± 0.0007 Å
• b: 8.6628 ± 0.0002 Å
• c: 13.1811 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3804.5 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes