Information card for entry 4000870

Structure parameters

• Common name: (Me0.97EDO-TTF)2PF6
• Formula: C17.94 H15.88 F6 O4 P S8
• Calculated formula: C18 H8 F6 O4 P S8
• SMILES: [F-][P](F)(F)(F)(F)F.CC1=CSC(=C2SC3=C(S2)OCCO3)S1.CC1=CSC(=C2SC3=C(S2)OCCO3)S1
• 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: 29.672 ± 0.003 Å
• b: 12.609 ± 0.0014 Å
• c: 6.992 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2615.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2347
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No