Information card for entry 2236132

Structure parameters

• Chemical name: 2-Amino-5-chloropyridinium 4-aminobenzoate
• Formula: C12 H12 Cl N3 O2
• Calculated formula: C12 H12 Cl N3 O2
• SMILES: c1(ccc(c[nH+]1)Cl)N.C(=O)(c1ccc(cc1)N)[O-]
• Title of publication: 2-Amino-5-chloropyridinium 4-aminobenzoate
• Authors of publication: Kannan, V.; Sugumar, P.; Brahadeeswaran, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3187
• a: 6.9879 ± 0.0004 Å
• b: 22.0074 ± 0.0013 Å
• c: 8.0554 ± 0.0005 Å
• α: 90°
• β: 92.796 ± 0.001°
• γ: 90°
• Cell volume: 1237.33 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes