Information card for entry 7212984

Structure parameters

• Chemical name: Bis(1,2-diethyl-ethylenedithio)tetrathiafulvalenium dibromoiodate (1:2)
• Formula: C18 H24 Br4 I2 S8
• Calculated formula: C18 H24 Br4 I2 S8
• SMILES: C12=C(SC(S1)=C1SC3=C(S1)S[C@H]([C@H](CC)S3)CC)S[C@@H]([C@@H](CC)S2)CC.[I-](Br)Br.[I-](Br)Br
• 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: 13.19 ± 0.003 Å
• b: 18.925 ± 0.004 Å
• c: 6.5035 ± 0.0013 Å
• α: 90°
• β: 98.19 ± 0.03°
• γ: 90°
• Cell volume: 1606.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.1247
• Weighted residual factors for significantly intense reflections: 0.1174
• Goodness-of-fit parameter for all reflections: 1.128
• Goodness-of-fit parameter for significantly intense reflections: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No