Information card for entry 2239622

Structure parameters

• Chemical name: 3-Methylsulfanyl-5-phenyl-1,2,4-triazine
• Formula: C10 H9 N3 S
• Calculated formula: C10 H9 N3 S
• SMILES: CSc1nncc(n1)c1ccccc1
• Title of publication: 3-Methylsulfanyl-5-phenyl-1,2,4-triazine
• Authors of publication: Hamri, Salha; Hafid, Abderrafia; Khouili, Mostafa; El Ammari, Lahcen; Ketatni, El Mostafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o720
• a: 7.7513 ± 0.0003 Å
• b: 12.9191 ± 0.0005 Å
• c: 9.8262 ± 0.0003 Å
• α: 90°
• β: 94.584 ± 0.002°
• γ: 90°
• Cell volume: 980.85 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes