Information card for entry 4118503

Structure parameters

• Formula: C20 H20 F6 O4 P S8
• Calculated formula: C20 H20 F6 O4 P S8
• SMILES: C1(SC(=C(C)S1)C)=C1SC2=C(OCCO2)S1.[P](F)(F)(F)(F)(F)[F-].C1(SC(=C(C)S1)C)=C1SC2=C(OCCO2)S1
• Title of publication: Structural Transitions from Triangular to Square Molecular Arrangements in the Quasi-One-Dimensional Molecular Conductors (DMEDO-TTF)2XF6 (X = P, As, and Sb)
• Authors of publication: Takashi Shirahata; Keita Shiratori; Shouhei Kumeta; Tadashi Kawamoto; Tadahiko Ishikawa; Shin-ya Koshihara; Yoshiaki Nakano; Hideki Yamochi; Misaki, Yohji; Takehiko Mori
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 13330 - 13340
• a: 7.536 ± 0.005 Å
• b: 13.993 ± 0.01 Å
• c: 6.899 ± 0.005 Å
• α: 89.054 ± 0.01°
• β: 114.137 ± 0.009°
• γ: 81.358 ± 0.008°
• Cell volume: 653.9 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.125
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No