Information card for entry 4116670

Structure parameters

• Formula: C10 H5 N5 O2 S4
• Calculated formula: C10 H5 N5 O2 S4
• Title of publication: Redox, Magnetic, and Structural Properties of 1,3,2-Dithiazolyl Radicals. A Case Study on the Ternary Heterocycle S3N5C4
• Authors of publication: T. M. Barclay; A. W. Cordes; N. A. George; R. C. Haddon; M. E. Itkis; M. S. Mashuta; R. T. Oakley; G. W. Patenaude; R. W. Reed; J. F. Richardson; H. Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 352 - 360
• a: 10.2388 ± 0.0008 Å
• b: 11.8299 ± 0.0007 Å
• c: 13.1024 ± 0.0012 Å
• α: 115.066 ± 0.007°
• β: 94.083 ± 0.008°
• γ: 108.405 ± 0.006°
• Cell volume: 1324.7 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No