Information card for entry 1565385

Structure parameters

• Formula: C16 H12 Cl4 N2 S
• Calculated formula: C16 H12 Cl4 N2 S
• SMILES: S1(Cl)=NC(=Nc2c1cc(Cl)c(c2CCl)CCl)c1c(cccc1)C
• Title of publication: A short, versatile route towards benzothiadiazinyl radicals.
• Authors of publication: Borys, Andryj M.; Clark, Ewan R.; Saines, Paul J.; Alberola, Antonio; Rawson, Jeremy M.
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 149 - 158
• a: 14.2979 ± 0.0004 Å
• b: 14.0607 ± 0.0003 Å
• c: 16.3174 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3280.43 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No