Information card for entry 4325253

Structure parameters

• Common name: 4-Cl/CF3 TTA dimer
• Chemical name: 3-(4-chlorophenyl)-5-(4-trifluoromethyl)-1-thia-2,4,6-triazinyl
• Formula: C9 H4 Cl F3 N3 S
• Calculated formula: C9 H4 Cl F3 N3 S
• SMILES: Clc1ccc(C2=NS[N]C(=N2)C(F)(F)F)cc1
• 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: 11.1851 ± 0.0015 Å
• b: 14.799 ± 0.002 Å
• c: 14.806 ± 0.002 Å
• α: 110.945 ± 0.001°
• β: 103.21 ± 0.002°
• γ: 106.572 ± 0.001°
• Cell volume: 2038.8 ± 0.5 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: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No