Information card for entry 4000021

Structure parameters

• Common name: Bis(EDT)ethane
• Chemical name: 1,2-bis(3',4'-(ethylendithio)-tetrathiafulvalen-3-yl)ethane
• Formula: C18 H14 S12
• Calculated formula: C18 H14 S12
• SMILES: C1CSC2=C(S1)SC(=C1SC=C(S1)CCC1=CSC(=C3SC4=C(S3)SCCS4)S1)S2
• 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: 11.6493 ± 0.0014 Å
• b: 9.5395 ± 0.0014 Å
• c: 21.751 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2417.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.3571
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections: 0.1133
• Weighted residual factors for significantly intense reflections: 0.0693
• Goodness-of-fit parameter for all reflections: 0.914
• Goodness-of-fit parameter for significantly intense reflections: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No