Information card for entry 4112026

Structure parameters

• Formula: C11 H6 Cl2 Fe0.5 O3 S6
• Calculated formula: C11 H6 Cl2 Fe0.5 O3 S6
• SMILES: [Fe](Cl)(Cl)(Cl)[Cl-].S1C2OCCOC=2SC1=C1SC(C(=O)S1)=C1SC=CS1.S1C2OCCOC=2SC1=C1SC(=O)C(S1)=C1SC=CS1
• Title of publication: Stable Metallic Behavior and Antiferromagnetic Ordering of Fe(III) dSpins in (EDO-TTFVO)2.FeCl4
• Authors of publication: Hideki Fujiwara; Kenji Wada; Takashi Hiraoka; Toshiki Hayashi; Toyonari Sugimoto; Hiroyuki Nakazumi; Keiichi Yokogawa; Masayasu Teramura; Syuma Yasuzuka; Keizo Murata; Takehiko Mori
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 14166 - 14167
• a: 40.7 ± 0.1 Å
• b: 6.92 ± 0.02 Å
• c: 13.13 ± 0.04 Å
• α: 90°
• β: 107.96 ± 0.04°
• γ: 90°
• Cell volume: 3518 ± 17 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No