Information card for entry 4117084

Structure parameters

• Formula: C6 Cl2 N2 S4
• Calculated formula: C6 Cl2 N2 S4
• Title of publication: Benzo-Bridged Bis(1,2,3-dithiazoles) and Their Selenium Analogues. Preparation, Molecular and Electronic Structures, and Redox Chemistry
• Authors of publication: T. M. Barclay; A. W. Cordes; J. D. Goddard; R. C. Mawhinney; R. T. Oakley; K. E. Preuss; R. W. Reed
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 12136 - 12141
• a: 3.8496 ± 0.001 Å
• b: 7.9577 ± 0.0007 Å
• c: 15.528 ± 0.0018 Å
• α: 90°
• β: 95.963 ± 0.014°
• γ: 90°
• Cell volume: 473.11 ± 0.14 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.039
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.032
• Goodness-of-fit parameter for significantly intense reflections: 1.2
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No