Information card for entry 2208047

Structure parameters

• Chemical name: 6-(4-Fluorophenyl)-3-methyl-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine
• Formula: C11 H9 F N4 S
• Calculated formula: C11 H9 F N4 S
• SMILES: S1CC(=Nn2c1nnc2C)c1ccc(F)cc1
• Title of publication: 6-(4-Fluorophenyl)-3-methyl-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: Li-Xue Zhang; Jian-Yu Jin; San-Nu Zhou; Hong-Ping Xiao; An-Jiang Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o398 - o399
• a: 4.0626 ± 0.0005 Å
• b: 25.53 ± 0.003 Å
• c: 10.5576 ± 0.0012 Å
• α: 90°
• β: 96.909 ± 0.002°
• γ: 90°
• Cell volume: 1087.1 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0955
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes