Information card for entry 2237314

Structure parameters

• Common name: 5-amino-3-picolinamido-1H-1,2,4-triazole
• Chemical name: <i>N</i>-(5-Amino-1<i>H</i>-1,2,4-triazol-3-yl)pyridine-2-carboxamide
• Formula: C8 H8 N6 O
• Calculated formula: C8 H8 N6 O
• SMILES: O=C(Nc1n[nH]c(N)n1)c1ncccc1
• Title of publication: <i>N</i>-(5-Amino-1<i>H</i>-1,2,4-triazol-3-yl)pyridine-2-carboxamide
• Authors of publication: Hernández-Gil, Javier; Ferrer, Sacramento; Ballesteros, Rafael; Castiñeiras, Alfonso
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o227 - o228
• a: 9.548 ± 0.0005 Å
• b: 9.548 ± 0.0005 Å
• c: 21.957 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2001.69 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes