Information card for entry 2226494

Structure parameters

• Chemical name: 2-Amino-4-methylpyridinium 3-chlorobenzoate
• Formula: C13 H13 Cl N2 O2
• Calculated formula: C13 H13 Cl N2 O2
• SMILES: Clc1cccc(c1)C(=O)[O-].[nH+]1c(N)cc(cc1)C
• Title of publication: 2-Amino-4-methylpyridinium 3-chlorobenzoate
• Authors of publication: Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1843 - o1844
• a: 7.993 ± 0.0006 Å
• b: 6.8608 ± 0.0005 Å
• c: 11.2148 ± 0.0009 Å
• α: 90°
• β: 93.526 ± 0.002°
• γ: 90°
• Cell volume: 613.84 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes