Information card for entry 4000867

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: 29.459 ± 0.004 Å
• b: 12.607 ± 0.002 Å
• c: 6.947 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2580 ± 0.6 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0962
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No