Information card for entry 2224915

Structure parameters

• Chemical name: 2,3-Diaminopyridinium benzoate benzoic acid solvate
• Formula: C19 H19 N3 O4
• Calculated formula: C19 H19 N3 O4
• SMILES: [O-]C(=O)c1ccccc1.[nH+]1c(N)c(N)ccc1.OC(=O)c1ccccc1
• Title of publication: 2,3-Diaminopyridinium benzoate benzoic acid solvate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o479 - o480
• a: 12.5822 ± 0.0002 Å
• b: 11.0826 ± 0.0001 Å
• c: 12.5615 ± 0.0002 Å
• α: 90°
• β: 96.345 ± 0.001°
• γ: 90°
• Cell volume: 1740.89 ± 0.04 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes