Information card for entry 7200914

Structure parameters

• Formula: C14 H10 Br4 Fe S9
• Calculated formula: C14 H10 Br4 Fe S9
• SMILES: Br[Fe](Br)(Br)[Br-].S1C(SC2=C1SCCS2)=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: 7.8986 ± 0.0006 Å
• b: 8.9341 ± 0.0007 Å
• c: 19.626 ± 0.0014 Å
• α: 97.549 ± 0.002°
• β: 99.3134 ± 0.0018°
• γ: 111.839 ± 0.002°
• Cell volume: 1240.55 ± 0.16 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No