Information card for entry 1558845

Structure parameters

• Formula: C30 H36 F10 O Se12 Ta2
• Calculated formula: C30 H36 F10 O Se12 Ta2
• SMILES: C1([Se]C(=C(C)[Se]1)C)=C1[Se]C(=C(C)[Se]1)C.F[Ta](F)(O[Ta](F)(F)(F)(F)F)(F)(F)F.C1([Se]C(=C(C)[Se]1)C)=C1[Se]C(=C(C)[Se]1)C.C1([Se]C(=C(C)[Se]1)C)=C1[Se]C(=C(C)[Se]1)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: 7.8356 ± 0.0009 Å
• b: 10.993 ± 0.001 Å
• c: 13.558 ± 0.002 Å
• α: 90.28 ± 0.01°
• β: 80.09 ± 0.01°
• γ: 77.836 ± 0.008°
• Cell volume: 1123.6 ± 0.2 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: 0.052
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No