Information card for entry 1558846

Structure parameters

• Formula: C30 H36 F10 O S12 Ta2
• Calculated formula: C30 H36 F10 O S12 Ta2
• SMILES: C1(SC(=C(C)S1)C)=C1SC(=C(C)S1)C.F[Ta](F)(O[Ta](F)(F)(F)(F)F)(F)(F)F.S1C(SC(=C1C)C)=C1SC(=C(S1)C)C.C1(SC(=C(C)S1)C)=C1SC(=C(C)S1)C
• Title of publication: Conservation of structural arrangements and 3:1 stoichiometry in a series of crystalline conductors of TMTTF, TMTSF, BEDT-TTF, and chiral DM-EDT-TTF with the oxo-bis[pentafluorotantalate(V)] dianion
• Authors of publication: Avarvari, Narcis; Mroweh, Nabil; Mézière, Cécile; Allain, Magali; Auban-Senzier, Pascale; Canadell, Enric
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 7.813 ± 0.0001 Å
• b: 10.96 ± 0.001 Å
• c: 13.091 ± 0.001 Å
• α: 86.153 ± 0.007°
• β: 78.048 ± 0.004°
• γ: 77.49 ± 0.01°
• Cell volume: 1070.36 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No