Information card for entry 1558844

Structure parameters

• Formula: C16 H36 F6 N Ta
• Calculated formula: C16 H36 F6 N Ta
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.[F-][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: 9.8905 ± 0.0007 Å
• b: 14.2131 ± 0.0007 Å
• c: 15.3276 ± 0.0015 Å
• α: 90°
• β: 91.104 ± 0.006°
• γ: 90°
• Cell volume: 2154.3 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No