Information card for entry 7112352

Structure parameters

• Formula: C13 H9 N4 S3
• Calculated formula: C13 H9 N4 S3
• SMILES: S1Sc2c(=N1)n(c1N=C([N]Sc1c2)c1ccccc1)C
• Title of publication: Hybrid dithiazolothiadiazinyl radicals; versatile building blocks for magnetic and conductive materials.
• Authors of publication: Winter, Stephen M.; Balo, Aidin R.; Roberts, Ryan J.; Lekin, Kristina; Assoud, Abdeljalil; Dube, Paul A.; Oakley, Richard T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 16
• Pages of publication: 1603 - 1605
• a: 6.9154 ± 0.0015 Å
• b: 9.5271 ± 0.0019 Å
• c: 10.1385 ± 0.0017 Å
• α: 86.286 ± 0.013°
• β: 89.883 ± 0.014°
• γ: 78.867 ± 0.014°
• Cell volume: 654 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.619
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108865
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No