Information card for entry 4000869

Structure parameters

• Common name: (Me0.94EDO-TTF)2PF6
• Formula: C17.88 H15.76 F6 O4 P S8
• Calculated formula: C18 H16 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: 29.313 ± 0.012 Å
• b: 12.572 ± 0.007 Å
• c: 6.818 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2512.6 ± 1.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.157
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No