Information card for entry 4000855

Structure parameters

• Common name: (Me0.13EDO-TTF)2PF6
• Formula: C16.26 H12.52 F6 O4 P S8
• Calculated formula: C16 H4 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: 7.211 ± 0.0006 Å
• b: 7.354 ± 0.0011 Å
• c: 12.022 ± 0.0015 Å
• α: 93.608 ± 0.006°
• β: 75.377 ± 0.007°
• γ: 97.105 ± 0.008°
• Cell volume: 611.8 ± 0.13 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No