Information card for entry 7108866

Structure parameters

• Formula: C11 H7 N4 S4
• Calculated formula: C11 H7 N4 S4
• SMILES: S1Sc2c(=N1)n(c1N=C([N]Sc1c2)c1sccc1)C
• Title of publication: Hybrid dithiazolothiadiazinyl radicals; versatile building blocks for magnetic and conductive materials
• Authors of publication: Stephen M. Winter; Aidin R. Balo; Ryan J. Roberts; Kristina Lekin; Abdeljalil Assoud; Paul A. Dube; Richard T. Oakley
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 16
• Pages of publication: 1603 - 1605
• a: 4.8275 ± 0.0001 Å
• b: 15.9086 ± 0.0003 Å
• c: 16.116 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1237.69 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No