Information card for entry 4325254

Structure parameters

• Common name: 4-CF3/CF3 TTA dimer
• Chemical name: 3-(4-trifluoromethylphenyl)-5-(4-trifluoromethyl)-1-thia-2,4,6-triazinyl
• Formula: C20 H8 F12 N6 S2
• Calculated formula: C20 H8 F12 N6 S2
• 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: 10.7943 ± 0.0006 Å
• b: 13.3162 ± 0.0008 Å
• c: 16.791 ± 0.001 Å
• α: 94.042 ± 0.001°
• β: 107.476 ± 0.001°
• γ: 96.119 ± 0.001°
• Cell volume: 2275.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No