Information card for entry 4000864

Structure parameters

• Common name: (Me0.48EDO-TTF)2PF6
• Formula: C16.96 H13.92 F6 O4 P S8
• Calculated formula: C16.96 F6 O4 P S8
• SMILES: [F-][P](F)(F)(F)(F)F.C1=CSC(=C2SC3=C(S2)OCCO3)S1.C1=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: 7.23 ± 0.0009 Å
• b: 7.261 ± 0.0011 Å
• c: 12.169 ± 0.002 Å
• α: 93.31 ± 0.009°
• β: 75.702 ± 0.01°
• γ: 96.155 ± 0.008°
• Cell volume: 615.16 ± 0.16 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: 0.0728
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No