Information card for entry 1546645

Structure parameters

• Chemical name: 2-Amino-4-methylpyridinium 4-methoxybenzoate dihydrate
• Formula: C14 H20 N2 O5
• Calculated formula: C14 H20 N2 O5
• SMILES: C(=O)(c1ccc(cc1)OC)[O-].c1(cc(cc[nH+]1)C)N.O.O
• Title of publication: 2-Amino-4-methylpyridinium 4-methoxybenzoate dihydrate
• Authors of publication: Sivakumar, P.; Ezhamani, G.; Israel, S.; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 5
• Pages of publication: x170649
• a: 13.6968 ± 0.0012 Å
• b: 12.1053 ± 0.001 Å
• c: 9.6353 ± 0.0007 Å
• α: 90°
• β: 105.17 ± 0.003°
• γ: 90°
• Cell volume: 1541.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes