Information card for entry 4000852

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: 9.805 ± 0.003 Å
• b: 10.998 ± 0.004 Å
• c: 11.487 ± 0.004 Å
• α: 101.766 ± 0.017°
• β: 99.688 ± 0.018°
• γ: 89.901 ± 0.018°
• Cell volume: 1194.7 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1231
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No