Information card for entry 7051187

Structure parameters

• Common name: EDT-TTF-CN, FeBr4
• Chemical name: 3-cyano -3',4'-ethylenedithiotetrathiafulvalene, tetrabromoferrate (III)
• Formula: C9 H5 Br4 Fe N S6
• Calculated formula: C9 H5 Br4 Fe N S6
• SMILES: [Fe](Br)(Br)(Br)[Br-].N#CC1=CSC(S1)=C1SC2=C(S1)SCCS2
• Title of publication: Cation radical salts of cyano(ethylenedithio)tetrathiafulvalene with halogenated anions: annihilation of the CN···Hal interaction and stabilisation of conducting, antiferromagnetic square or chain-type salts
• Authors of publication: Thomas Devic; Josep N. Bertran; Benoît Domercq; Enric Canadell; Narcis Avarvari; Pascale Auban-Senzier; Marc Fourmigué
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 1418 - 1424
• a: 6.293 ± 0.0013 Å
• b: 28.506 ± 0.006 Å
• c: 11.126 ± 0.002 Å
• α: 90°
• β: 106.52 ± 0.03°
• γ: 90°
• Cell volume: 1913.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1397
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.637
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No