Information card for entry 4117086

Structure parameters

• Formula: C6 Cl2 N2 S2 Se2
• Calculated formula: C6 Cl2 N2 S2 Se2
• SMILES: N1[Se]SC2C=1C(=C1S[Se]N=C1C=2Cl)Cl
• 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: 7.478 ± 0.004 Å
• b: 3.9733 ± 0.0017 Å
• c: 15.875 ± 0.009 Å
• α: 90°
• β: 90.33 ± 0.04°
• γ: 90°
• Cell volume: 471.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections: 0.2162
• Weighted residual factors for significantly intense reflections: 0.2122
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MolybdenumK/a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No