Information card for entry 1565376

Structure parameters

• Formula: C15 H10 Cl4 N2 S
• Calculated formula: C15 H10 Cl4 N2 S
• SMILES: S1(=NC(=Nc2c1c(C)c(Cl)c(Cl)c2CCl)c1ccccc1)Cl
• 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: 7.3899 ± 0.0001 Å
• b: 10.5325 ± 0.0002 Å
• c: 20.5855 ± 0.0004 Å
• α: 90°
• β: 96.598 ± 0.002°
• γ: 90°
• Cell volume: 1591.64 ± 0.05 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No