Information card for entry 2236400

Structure parameters

• Chemical name: 2-Amino-5-methylpyridinium 3-chlorobenzoate
• Formula: C13 H13 Cl N2 O2
• Calculated formula: C13 H13 Cl N2 O2
• SMILES: Clc1cc(C(=O)[O-])ccc1.[nH+]1c(N)ccc(c1)C
• Title of publication: 2-Amino-5-methylpyridinium 3-chlorobenzoate
• Authors of publication: Thanigaimani, Kaliyaperumal; Farhadikoutenaei, Abbas; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3195
• a: 9.0318 ± 0.0011 Å
• b: 11.659 ± 0.0014 Å
• c: 12.1166 ± 0.0015 Å
• α: 90°
• β: 101.521 ± 0.002°
• γ: 90°
• Cell volume: 1250.2 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0428
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes