Information card for entry 2207099

Structure parameters

• Chemical name: Methyl 1H-1,2,4-triazole-3-carboxylate
• Formula: C4 H5 N3 O2
• Calculated formula: C4 H5 N3 O2
• SMILES: O=C(OC)c1nc[nH]n1
• Title of publication: Methyl 1<i>H</i>-1,2,4-triazole-3-carboxylate
• Authors of publication: Guo, Xianghai; Wang, Qing-Xian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3217 - o3218
• a: 3.9737 ± 0.0009 Å
• b: 18.16 ± 0.004 Å
• c: 8.1865 ± 0.0019 Å
• α: 90°
• β: 102.596 ± 0.004°
• γ: 90°
• Cell volume: 576.5 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes