Information card for entry 4000023

Structure parameters

• Common name: Bis(EDT)ethane, GaCl4, 0.5 THF
• Chemical name: 1,2-bis(ethylenedithiotetrathiafulvalenyl)ethane, tetrachlorogallate, 1/2 tetrahydrofurane
• Formula: C20 H18 Cl4 Ga O0.5 S12
• Calculated formula: C20 H18 Cl4 Ga O0.5 S12
• SMILES: C1CSC2=C(S1)SC(=C1SC=C(S1)CCC1=CSC(=C3SC4=C(S3)SCCS4)S1)S2.C1CCCO1.[Cl-][Ga](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: 14.5016 ± 0.0014 Å
• b: 13.9153 ± 0.0014 Å
• c: 31.139 ± 0.003 Å
• α: 90°
• β: 90.804 ± 0.01°
• γ: 90°
• Cell volume: 6283 ± 1.1 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: 0.0873
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.1138
• Weighted residual factors for significantly intense reflections: 0.1006
• Goodness-of-fit parameter for all reflections: 0.933
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No