Information card for entry 7212986

Structure parameters

• Chemical name: (1,2-diethyl-ethylenedithio)tetrathiafulvalenium dibromoiodate (2:3)
• Formula: C28 H32 Br6 I3 S16
• Calculated formula: C28 H31.36 Br6 I3 S16
• 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: 35.639 ± 0.002 Å
• b: 9.4278 ± 0.0004 Å
• c: 14.7617 ± 0.0007 Å
• α: 90°
• β: 94.456 ± 0.001°
• γ: 90°
• Cell volume: 4944.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.1597
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections: 0.1978
• Weighted residual factors for significantly intense reflections: 0.1646
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.352
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No