Information card for entry 8106220

Structure parameters

• Formula: C14 H16 N6 O3
• Calculated formula: C14 H16 N6 O3
• SMILES: [O-]c1n(nnc1C(=O)C)c1ccncc1.O.Nc1cc[nH+]cc1
• Title of publication: Crystal structure of 4-aminopyridinium 4-acetyl-(pyridin-4-yl)-1H-1,2,3-triazol-5-olate monohydrate, C14H16N6O3
• Authors of publication: Cisterna, Jonathan; Cárdenas, Alejandro; Brito, Iván
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 4
• Pages of publication: 571 - 573
• a: 7.789 ± 0.0005 Å
• b: 8.6069 ± 0.0006 Å
• c: 12.4753 ± 0.0008 Å
• α: 77.064 ± 0.004°
• β: 72.754 ± 0.003°
• γ: 67.148 ± 0.003°
• Cell volume: 730.4 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.16 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: 0.0707
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No