Information card for entry 2235031

Structure parameters

• Chemical name: 6-(4-Bromophenyl)-3-methyl-7<i>H</i>-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Formula: C11 H9 Br N4 S
• Calculated formula: C11 H9 Br N4 S
• SMILES: S1CC(=Nn2c1nnc2C)c1ccc(Br)cc1
• Title of publication: 6-(4-Bromophenyl)-3-methyl-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Abdel-Aziz, Hatem A.; Attia, Mohamed I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1681
• a: 4.0047 ± 0.001 Å
• b: 13.424 ± 0.003 Å
• c: 10.938 ± 0.003 Å
• α: 90°
• β: 99.65 ± 0.005°
• γ: 90°
• Cell volume: 579.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes