Information card for entry 4000022

Structure parameters

• Common name: Bis(EDT-TTF)ethane,FeCl4,0.5 THF
• Chemical name: 1,2-Bis(ethylenedithiotetrathiafulvalene)ethane cation, tetrachloroferrate, THF solvate
• Formula: C20 H18 Cl4 Fe O0.5 S12
• Calculated formula: C20 H18 Cl4 Fe O0.5 S12
• SMILES: C1CSC2=C(S1)SC(=C1SC=C(S1)CCC1=CSC(=C3SC4=C(S3)SCCS4)S1)S2.C1CCCO1.[Cl-][Fe](Cl)(Cl)Cl
• Title of publication: Mixed-Valence, Layered, Cation Radical Salts of the Ethane-Bridged Dimeric Tetrathiafulvalene [(EDT-TTF‒CH~2^‒^~)~2~^•+^][X^-^][THF]~0.5~, X^-^ = FeCl~4~^-^, GaCl~4~^-^
• Authors of publication: Mézière, Cécile; Fourmigué, Marc; Canadell, Enric; Clérac, Rodolphe; Bechgaard, Klaus; Auban-Senzier, Pascale
• Journal of publication: Chemistry of Materials
• Year of publication: 2000
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2250 - 2256
• a: 14.503 ± 0.0014 Å
• b: 13.9152 ± 0.0014 Å
• c: 31.148 ± 0.003 Å
• α: 90°
• β: 90.644 ± 0.01°
• γ: 90°
• Cell volume: 6285.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2077
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.0489
• Goodness-of-fit parameter for all reflections: 0.686
• Goodness-of-fit parameter for significantly intense reflections: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No