Information card for entry 7202483

Structure parameters

• Formula: C13 H6 Br2 Fe0.5 O S6
• Calculated formula: C13 H6 Br2 Fe0.5 O S6
• SMILES: [Fe](Br)(Br)(Br)[Br-].S1c2ccccc2SC1=C1SC(C(=O)S1)=C1SC=CS1.S1c2ccccc2SC1=C1SC(C(=O)S1)=C1SC=CS1
• Title of publication: Metal?semiconductor structural phase transitions and antiferromagnetic orderings in (Benzo-TTFVO)2?MX4 (M = Fe, Ga; X = Cl, Br) salts
• Authors of publication: Hiraoka, Takashi; Fujiwara, Hideki; Sugimoto, Toyonari; Nakazumi, Hiroyuki; Noguchi, Satoru; Kuribayashi, Akihiro; Ishida, Takekazu; Yokogawa, Keiichi; Murata, Keizo; Mori, Takehiko; Aruga-Katori, Hiroko; Kimura, Shojiro; Hagiwara, Masayuki
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2007
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 1664
• a: 39.69 ± 0.04 Å
• b: 7.01 ± 0.01 Å
• c: 13.14 ± 0.02 Å
• α: 90°
• β: 105.27 ± 0.04°
• γ: 90°
• Cell volume: 3527 ± 8 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No