Information card for entry 4516167

Structure parameters

• Common name: m-CF3-dithiatriazine dimer
• Chemical name: 4,9-bis[3-(trifluoromethyl)phenyl]-1l4,2l4,6l4,7l4-Tetrathia-3,5,8,10,11,12-hexaazatricyclo[5.3.1.12,6]dodeca-1(11),2,4,6(12),7,9-hexaene
• Formula: C8 H4 F3 N3 S2
• Calculated formula: C8 H4 F3 N3 S2
• Title of publication: Experimental and Computational Evidence for "Double Pancake Bonds": The Role of Dispersion-Corrected DFT Methods in Strongly Dimerized 5-Aryl-1λ²,3λ²-dithia-2,4,6-triazines.
• Authors of publication: Boeré, René T
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 18170 - 18180
• a: 7.62509 ± 0.00011 Å
• b: 8.44847 ± 0.00012 Å
• c: 15.92585 ± 0.00016 Å
• α: 104.231 ± 0.001°
• β: 94.45 ± 0.001°
• γ: 103.15 ± 0.0012°
• Cell volume: 958.65 ± 0.02 ų
• Cell temperature: 99.98 ± 0.13 K
• Ambient diffraction temperature: 99.98 ± 0.13 K
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No