Information card for entry 4116669

Structure parameters

• Formula: C4 N5 S3
• Calculated formula: C8 N10 S6
• 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: 7.489 ± 0.007 Å
• b: 9.593 ± 0.004 Å
• c: 10.759 ± 0.006 Å
• α: 65.77 ± 0.04°
• β: 74.1 ± 0.06°
• γ: 74.64 ± 0.06°
• Cell volume: 667.6 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for all reflections: 0.137
• Weighted residual factors for significantly intense reflections: 0.137
• Goodness-of-fit parameter for significantly intense reflections: 5.55
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No