Information card for entry 4307235

Structure parameters

• Formula: C13 H8 Br4 Fe S11
• Calculated formula: C13 H8 Br4 Fe S11
• SMILES: Br[Fe](Br)(Br)[Br-].S1CCSC2=C1SC(S2)=C1SC(C(=S)S1)=C1SC2=C(S1)SCCS2
• Title of publication: Antiferromagnetic or Canted Antiferromagnetic Orderings of Fe(III) d Spins of FeX4- Ions in BEDT-TTFVO(S).FeX4 (X = Cl, Br) [BEDT-TTFVO(S) = Bis(ethylenedithio)tetrathiafulvalenoquinone(-thioquinone)-1,3-dithiolemethide]
• Authors of publication: Mingxing Wang; Xunwen Xiao; Hideki Fujiwara; Toyonari Sugimoto; Satoru Noguchi; Takekazu Ishida; Takehiko Mori; Hiroko Aruga Katori
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3049 - 3056
• a: 6.483 ± 0.008 Å
• b: 21.523 ± 0.004 Å
• c: 18.769 ± 0.004 Å
• α: 90°
• β: 99.394 ± 0.004°
• γ: 90°
• Cell volume: 2584 ± 3 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No