Information card for entry 7237985

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: 6.7028 ± 0.0004 Å
• b: 8.3786 ± 0.0006 Å
• c: 13.3275 ± 0.0015 Å
• α: 93.076 ± 0.007°
• β: 90.018 ± 0.008°
• γ: 113.21 ± 0.006°
• Cell volume: 686.72 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No