Information card for entry 2203315

Structure parameters

• Chemical name: 1,4-Diacetyl-1,2,4-triazolin-5-one
• Formula: C6 H7 N3 O3
• Calculated formula: C6 H7 N3 O3
• Title of publication: 1,4-Diacetyl-1,2,4-triazolin-5-one
• Authors of publication: Crockett, Rowena; Forrester, Alexander R.; Howie, R. Alan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o460 - o461
• a: 6.572 ± 0.003 Å
• b: 6.199 ± 0.003 Å
• c: 9.463 ± 0.003 Å
• α: 90°
• β: 104.54 ± 0.03°
• γ: 90°
• Cell volume: 373.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes