Information card for entry 4030949

Structure parameters

• Common name: EDT-TTF-CF3, FeCl4
• Formula: C9 H5 Cl4 F3 Fe S6
• Calculated formula: C9 H5 Cl4 F3 Fe S6
• SMILES: [Fe](Cl)(Cl)(Cl)[Cl-].S1C2=C(SCC1)SC(S2)=C1SC=C(S1)C(F)(F)F
• 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: 5.9348 ± 0.0005 Å
• b: 14.4165 ± 0.0015 Å
• c: 21.785 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1863.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No