Information card for entry 7204110

Structure parameters

• Formula: C11 H6 Br4 Fe S9
• Calculated formula: C11 H6 Br4 Fe S9
• SMILES: Br[Fe](Br)(Br)[Br-].S1C(SC(=S)C1=C1SC=CS1)=C1SC2=C(S1)SCCS2
• Title of publication: Crystal structures and electrical conducting/magnetic properties in 1 ∶ 1 FeCl4 and FeBr4 salts of dimethylthio- and ethylenedithio-(1,3-dithiolylidene)thioxotetrathiafulvalene radical cations
• Authors of publication: Kominami, Tsuyoshi; Matsumoto, Takuya; Ueda, Kazumasa; Sugimoto, Toyonari; Murata, Keizo; Shiro, Motoo; Fujita, Hideo
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 2089
• a: 15.464 ± 0.001 Å
• b: 7.4292 ± 0.0004 Å
• c: 19.085 ± 0.001 Å
• α: 90°
• β: 92.438 ± 0.005°
• γ: 90°
• Cell volume: 2190.6 ± 0.2 ų
• Cell temperature: 298.3 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: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No