Information card for entry 4516168

Structure parameters

• Common name: mCF3-bicyclic
• Chemical name: 7-[3-(Trifluoromethyl)phenyl]-1l4,3l4,5l4-trithia-2,4,6,8,9-pentaazabicyclo [3.3.1]nona-1(9),2,3,5,7-pentaene
• Formula: C8 H4 F3 N5 S3
• Calculated formula: C8 H4 F3 N5 S3
• SMILES: S12=NS(=NC(=N1)c1cc(ccc1)C(F)(F)F)N=S=N2
• 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: 22.90772 ± 0.00016 Å
• b: 4.66989 ± 0.00003 Å
• c: 22.2724 ± 0.0002 Å
• α: 90°
• β: 106.678 ± 0.0009°
• γ: 90°
• Cell volume: 2282.39 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No