Information card for entry 2205060

Structure parameters

• Chemical name: 4-Aminopyridinium isonicotinate monohydrate
• Formula: C11 H13 N3 O3
• Calculated formula: C11 H13 N3 O3
• SMILES: O=C([O-])c1ccncc1.O.Nc1cc[nH+]cc1
• Title of publication: 4-Aminopyridinium isonicotinate monohydrate
• Authors of publication: Kennedy, Alan R.; Kittner, Madeleine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o333 - o334
• a: 6.7128 ± 0.0003 Å
• b: 6.7911 ± 0.0002 Å
• c: 13.6379 ± 0.0008 Å
• α: 75.83 ± 0.003°
• β: 75.999 ± 0.002°
• γ: 78.326 ± 0.003°
• Cell volume: 578.08 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0903
• 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