Information card for entry 1558849

Structure parameters

• Formula: C30 H30 F10 O S18 Ta2
• Calculated formula: C30 H30 F10 O S18 Ta2
• SMILES: C1(SC=CS1)=C1SC2=C(S1)S[C@H]([C@H](C)S2)C.C1(SC=CS1)=C1SC2=C(S1)S[C@H]([C@H](C)S2)C.C1(SC=CS1)=C1SC2=C(S1)S[C@H]([C@H](C)S2)C.F[Ta](F)(F)(F)(F)O[Ta](F)(F)(F)(F)F
• 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: 10.8773 ± 0.0002 Å
• b: 12.6267 ± 0.0002 Å
• c: 34.4236 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4727.89 ± 0.16 ų
• Cell temperature: 295 ± 0.3 K
• Ambient diffraction temperature: 295 ± 0.3 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: 0.0545
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No