Information card for entry 2237179

Structure parameters

• Chemical name: 2-Amino-5-methylpyridinium 4-chlorobenzoate
• Formula: C13 H13 Cl N2 O2
• Calculated formula: C13 H13 Cl N2 O2
• SMILES: Clc1ccc(cc1)C(=O)[O-].[nH+]1c(N)ccc(c1)C
• Title of publication: 2-Amino-5-methylpyridinium 4-chlorobenzoate
• Authors of publication: Thanigaimani, Kaliyaperumal; Farhadikoutenaei, Abbas; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o134 - o135
• a: 9.851 ± 0.0006 Å
• b: 10.7707 ± 0.0008 Å
• c: 12.2123 ± 0.0007 Å
• α: 90°
• β: 102.335 ± 0.002°
• γ: 90°
• Cell volume: 1265.84 ± 0.14 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes