Information card for entry 7203820

Structure parameters

• Formula: C13 H6 Br2 Fe0.5 S7
• Calculated formula: C13 H6 Br2 Fe0.5 S7
• SMILES: [Fe](Br)(Br)(Br)[Br-].S1c2ccccc2SC1=C1SC(C(=S)S1)=C1SC=CS1.S1c2ccccc2SC1=C1SC(C(=S)S1)=C1SC=CS1
• Title of publication: Metallic/semiconducting behaviors and an antiferromagnetic ordering of FeBr4‒d spins in (Benzo-TTFVS)2·MX4 (M = Fe, Ga; X = Cl, Br)
• Authors of publication: Hiraoka, Takashi; Kamada, Yohsuke; Matsumoto, Takuya; Fujiwara, Hideki; Sugimoto, Toyonari; Noguchi, Satoru; Ishida, Takekazu; Nakazumi, Hiroyuki; Katori, Hiroko Aruga
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2005
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 3479
• a: 7.063 ± 0.003 Å
• b: 35.514 ± 0.012 Å
• c: 7.661 ± 0.003 Å
• α: 90 ± 0.0011°
• β: 105.673 ± 0.001°
• γ: 90 ± 0.0011°
• Cell volume: 1850.2 ± 1.2 ų
• Cell temperature: 298.1 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 2.293
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No