Information card for entry 2235053

Structure parameters

• Chemical name: 3-Methoxy-4-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one monohydrate
• Formula: C4 H9 N3 O3
• Calculated formula: C4 H9 N3 O3
• Title of publication: 3-Methoxy-4-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one monohydrate
• Authors of publication: Gao, Wei; Wang, Xin-Ling; Yang, Jing; Wu, Xue-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1925
• a: 6.81 ± 0.004 Å
• b: 6.506 ± 0.004 Å
• c: 15.277 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 676.9 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes