Information card for entry 7200911

Structure parameters

• Formula: C14 H10 Cl4 Fe O2 S7
• Calculated formula: C14 H10 Cl4 Fe O2 S7
• SMILES: [Fe](Cl)(Cl)(Cl)[Cl-].S1C(SC2=C1OCCO2)=C1SC(C(=S)S1)=C1SC2=C(S1)CCC2
• Title of publication: Antiferromagnetic ordering of the FeBr4− d-spins via strong π‒d interaction in a semiconducting EDT-CP-TTFVS·FeBr4 salt
• Authors of publication: Shao, Xiangfeng; Yamaji, Yuhta; Sugimoto, Toyonari
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 3688
• a: 7.5213 ± 0.0004 Å
• b: 9.2047 ± 0.0005 Å
• c: 17.545 ± 0.0008 Å
• α: 100.384 ± 0.0014°
• β: 95.2384 ± 0.0012°
• γ: 108.584 ± 0.0016°
• Cell volume: 1117.96 ± 0.1 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No