Information card for entry 4325247

Structure parameters

• Common name: CH3/CF3 TTA-Cl
• Chemical name: 3-trifluoromethyl-5-(4-tolyl)-1-thia-2,4,6-triazine
• Formula: C10 H7 Cl F3 N3 S
• Calculated formula: C10 H7 Cl F3 N3 S
• Title of publication: Unsymmetrical 1λ3-1,2,4,6-Thiatriazinyls with Aryl and Trifluoromethyl Substituents: Synthesis, Crystal Structures, EPR Spectroscopy, and Voltammetry
• Authors of publication: René T. Boeré; Tracey L. Roemmele; Xin Yu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5123 - 5136
• a: 14.507 ± 0.003 Å
• b: 17.395 ± 0.003 Å
• c: 4.7852 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1207.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 6
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No