Information card for entry 4030945

Structure parameters

• Common name: EDT-TTF(CO2Me)(CF3)
• Chemical name: 3,4-ethylendithio-3'-carbomethoxy-4'-trifluoromethyltetrathiafulvalene ?
• Formula: C11 H7 F3 O2 S6
• Calculated formula: C11 H7 F3 O2 S6
• SMILES: S1C(SC(=C1C(=O)OC)C(F)(F)F)=C1SC2=C(S1)SCCS2
• 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: 5.1515 ± 0.0012 Å
• b: 11.998 ± 0.002 Å
• c: 12.974 ± 0.003 Å
• α: 103.96 ± 0.03°
• β: 90.02 ± 0.03°
• γ: 90.45 ± 0.03°
• Cell volume: 778.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1597
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.702
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No