Information card for entry 7237977

Structure parameters

• Formula: C9 H8 F3 P0.5 S6
• Calculated formula: C9 H8 F3 P0.5 S6
• 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: 6.6874 ± 0.0003 Å
• b: 8.4353 ± 0.0003 Å
• c: 13.3471 ± 0.0007 Å
• α: 86.724 ± 0.004°
• β: 89.892 ± 0.004°
• γ: 66.719 ± 0.004°
• Cell volume: 690.3 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0335
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0912
• 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