Information card for entry 2231914

Structure parameters

• Chemical name: 2-(6-Phenyl-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-3-yl)-1,3- benzothiazole
• Formula: C17 H11 N5 S2
• Calculated formula: C17 H11 N5 S2
• SMILES: s1c2ccccc2nc1c1nnc2SCC(=Nn12)c1ccccc1
• Title of publication: 2-(6-Phenyl-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-3-yl)-1,3-benzothiazole
• Authors of publication: Abdel-Aziz, Hatem A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2610
• a: 12.1437 ± 0.0003 Å
• b: 21.295 ± 0.0005 Å
• c: 5.7946 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1498.48 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes