Information card for entry 4308947

Structure parameters

• Common name: (4,5-dibromo-4',5'-ethylenedithiotetrathiafulvalene)2(tetrabromo iron)
• Formula: C16 H8 Br8 Fe S12
• Calculated formula: C16 H8 Br8 Fe S12
• SMILES: C1(=C(SC(S1)=C1SC2=C(S1)SCCS2)Br)Br.Br[Fe](Br)(Br)[Br-].C1(=C(SC(=C2SC3=C(S2)SCCS3)S1)Br)Br
• Title of publication: d-Electron-Induced Negative Magnetoresistance of a π-d Interaction System Based on a Brominated-TTF Donor
• Authors of publication: Junichi Nishijo; Akira Miyazaki; Toshiaki Enoki; Ryoji Watanabe; Yoshiyuki Kuwatani; Masahiko Iyoda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2493 - 2506
• a: 7.066 ± 0.01 Å
• b: 13.1 ± 0.02 Å
• c: 35.65 ± 0.09 Å
• α: 90.26 ± 0.16°
• β: 90°
• γ: 90°
• Cell volume: 3300 ± 11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 2/b 1 1
• Hall space group symbol: -I 2xb
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No