Information card for entry 2012390

Structure parameters

• Chemical name: (2-Pyridylmethyl)ammonium pyridine-2-carboxylate
• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: C(=O)(c1ccccn1)[O-].C(c1ccccn1)[NH3+]
• Title of publication: (2-Pyridylmethyl)ammonium pyridine-2-carboxylate: the product of oxidative degradation of bis(2-pyridylmethyl)amine
• Authors of publication: Døssing, Anders; Skands, Martin C.; Madsen, Anders Østergaard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1460 - 1461
• a: 6.4233 ± 0.0009 Å
• b: 9.0728 ± 0.0018 Å
• c: 20.265 ± 0.003 Å
• α: 90°
• β: 95.7 ± 0.011°
• γ: 90°
• Cell volume: 1175.2 ± 0.3 ų
• Cell temperature: 122 K
• Ambient diffraction temperature: 122 ± 0.5 K
• Number of distinct elements: 4
• 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: 0.038
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No