Information card for entry 2239414

Structure parameters

• Chemical name: 6-(4-Fluorophenyl)-3-phenyl-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Formula: C16 H11 F N4 S
• Calculated formula: C16 H11 F N4 S
• SMILES: Fc1ccc(cc1)C1=Nn2c(SC1)nnc2c1ccccc1
• Title of publication: 6-(4-Fluorophenyl)-3-phenyl-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: Palakshamurthy, B. S.; Devarajegowda, H. C.; Mohan, N. R.; Sreenivasa, S.; Suchetan, P. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o375
• a: 15.088 ± 0.002 Å
• b: 13.464 ± 0.002 Å
• c: 7.0557 ± 0.0012 Å
• α: 90°
• β: 91.076 ± 0.003°
• γ: 90°
• Cell volume: 1433.1 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes