Information card for entry 1544062

Structure parameters

• Chemical name: 2-Amino-4-methylpyridinium 4-methylbenzoate
• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: c1cc(cc([nH+]1)N)C.c1(ccc(cc1)C(=O)[O-])C
• Title of publication: 2-Amino-4-methylpyridinium 4-methylbenzoate
• Authors of publication: Sivakumar, P.; Anzline, C.; Israel, S.; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161411
• a: 16.7541 ± 0.0018 Å
• b: 11.0261 ± 0.0011 Å
• c: 7.2064 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1331.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes