Information card for entry 4000853

Structure parameters

• Common name: (Me0.05EDO-TTF)2PF6
• Formula: C16.1 H12.2 F6 O4 P S8
• Calculated formula: C16 H12 F6 O4 P S8
• SMILES: S1C(SC2=C1OCCO2)=C1SC=CS1.S1C(SC2=C1OCCO2)=C1SC=CS1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tuning of Multi-Instabilities in Organic Alloy, [(EDO-TTF)1−x(MeEDO-TTF)x]2PF6
• Authors of publication: Murata, Tsuyoshi; Shao, Xiangfeng; Nakano, Yoshiaki; Yamochi, Hideki; Uruichi, Mikio; Yakushi, Kyuya; Saito, Gunzi; Tanaka, Koichiro
• Journal of publication: Chemistry of Materials
• Year of publication: 2010
• Journal volume: 22
• Journal issue: 10
• Pages of publication: 3121
• a: 9.778 ± 0.0012 Å
• b: 11.065 ± 0.0016 Å
• c: 11.268 ± 0.002 Å
• α: 101.666 ± 0.008°
• β: 100.121 ± 0.008°
• γ: 88.786 ± 0.008°
• Cell volume: 1175.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.095
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No