Information card for entry 2240278

Structure parameters

• Chemical name: 3-Bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4<i>H</i>)-one
• Formula: C5 H9 Br N4 O
• Calculated formula: C5 H9 Br N4 O
• Title of publication: Crystal structure of 3-bromo-4-dimethylamino-1-methyl-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Laus, Gerhard; Gelbrich, Thomas; Wurst, Klaus; Schottenberger, Herwig
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o23
• a: 15.1993 ± 0.0006 Å
• b: 6.9377 ± 0.0004 Å
• c: 7.8771 ± 0.0007 Å
• α: 90°
• β: 93.869 ± 0.003°
• γ: 90°
• Cell volume: 828.73 ± 0.09 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes