Information card for entry 2218368

Structure parameters

• Chemical name: 1<i>H</i>-1,2,4-Triazole-3-carboxamide
• Formula: C3 H4 N4 O
• Calculated formula: C3 H4 N4 O
• SMILES: NC(=O)c1n[nH]cn1
• Title of publication: 1<i>H</i>-1,2,4-Triazole-3-carboxamide
• Authors of publication: Xie, Qing-Ruo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1110
• a: 3.6944 ± 0.0004 Å
• b: 17.527 ± 0.003 Å
• c: 7.052 ± 0.0017 Å
• α: 90°
• β: 94.467 ± 0.001°
• γ: 90°
• Cell volume: 455.24 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes