Information card for entry 4030946

Structure parameters

• Common name: o-(CF3)2-TTF-o-(CO2Me)
• Chemical name: 4,5-bis(trifluoromethyl)-4',5'-bis(methoxycarbonyl)tetrathiafulvalene
• Formula: C12 H6 F6 O4 S4
• Calculated formula: C12 H6 F6 O4 S4
• SMILES: S1C(SC(=C1C(F)(F)F)C(F)(F)F)=C1SC(=C(S1)C(=O)OC)C(=O)OC
• Title of publication: Trifluoromethyl-substituted tetrathiafulvalenes.
• Authors of publication: Jeannin, Olivier; Barrière, Frédéric; Fourmigué, Marc
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 647 - 658
• a: 7.4209 ± 0.0008 Å
• b: 17.0659 ± 0.0017 Å
• c: 13.5707 ± 0.0015 Å
• α: 90°
• β: 97.834 ± 0.013°
• γ: 90°
• Cell volume: 1702.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No