Information card for entry 4000851

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: C1COC2=C(O1)SC(=C1SC=CS1)S2.C1COC2=C(O1)SC(=C1SC=CS1)S2.F[P](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: 9.618 ± 0.005 Å
• b: 10.918 ± 0.006 Å
• c: 11.881 ± 0.007 Å
• α: 101.87 ± 0.03°
• β: 98.4 ± 0.03°
• γ: 90.83 ± 0.03°
• Cell volume: 1206.6 ± 1.2 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.2453
• Residual factor for significantly intense reflections: 0.1554
• Weighted residual factors for significantly intense reflections: 0.4291
• Weighted residual factors for all reflections included in the refinement: 0.4968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.563
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No