Information card for entry 4116447

Structure parameters

• Formula: C4 Cl3 N2 O4 S4
• Calculated formula: C4 Cl3 N2 O4 S4
• Title of publication: trans-4,4'-Dichloro-1,1',2,2',3,3'-tetrathiadiazafulvalene (DC-TAF) and Its 1:1 Radical Cation Salts [DC-TAF][X]: Preparation and Solid-State Properties of BF4-, ClO4-, and FSO3- Derivatives
• Authors of publication: T. M. Barclay; L. Beer; A. W. Cordes; R. C. Haddon; M. I. Itkis; R. T. Oakley; K. E. Preuss; R. W. Reed
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 6657 - 6663
• a: 7.3684 ± 0.0014 Å
• b: 14.0572 ± 0.0019 Å
• c: 10.942 ± 0.002 Å
• α: 90°
• β: 91.937 ± 0.017°
• γ: 90°
• Cell volume: 1132.7 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 1.02
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No