Information card for entry 7212985

Structure parameters

• Chemical name: Bis(1,2-diethyl-ethylenedithio)tetrathiafulvalenium triiodide solvate with 1,1,2-trichloroethane (1:1:ca.1)
• Formula: C20 H27 Cl3 I3 S8
• Calculated formula: C19 H24 Cl0.83 I3 S8
• Title of publication: Tetraalkyl- and dialkyl-substituted BEDT-TTF derivatives and their cation-radical salts: synthesis, structure, and properties
• Authors of publication: Kini, Aravinda M.; Parakka, James P.; Geiser, Urs; Wang, Hsien-Hau; Rivas, Felix; DiNino, Ernest; Thomas, Seddon; Dudek, James D.; Williams, Jack M.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 1999
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 883
• a: 39.754 ± 0.002 Å
• b: 13.8902 ± 0.0007 Å
• c: 11.4853 ± 0.0006 Å
• α: 90°
• β: 92.722 ± 0.001°
• γ: 90°
• Cell volume: 6334.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1273
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections: 0.1761
• Weighted residual factors for significantly intense reflections: 0.1591
• Goodness-of-fit parameter for all reflections: 1.247
• Goodness-of-fit parameter for significantly intense reflections: 1.363
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No