Information card for entry 7237981

Structure parameters

• Formula: C18 H16 F6 P S12
• Calculated formula: C18 H16 F6 P S12
• Title of publication: Chiral EDT-TTF precursors with one stereogenic centre: substituent size modulation of the conducting properties in the (R-EDT-TTF)2PF6 (R = Me or Et) series
• Authors of publication: Mroweh, Nabil; Auban-Senzier, Pascale; Vanthuyne, Nicolas; Canadell, Enric; Avarvari, Narcis
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 40
• Pages of publication: 12664
• a: 6.7396 ± 0.0003 Å
• b: 8.5079 ± 0.0003 Å
• c: 13.4369 ± 0.0006 Å
• α: 93.626 ± 0.003°
• β: 90.268 ± 0.004°
• γ: 113.096 ± 0.004°
• Cell volume: 706.93 ± 0.06 ų
• Cell temperature: 292.88 ± 0.1 K
• Ambient diffraction temperature: 292.88 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No