Information card for entry 1565380

Structure parameters

• Formula: C14 H8 Cl4 N2 O S
• Calculated formula: C14 H8 Cl4 N2 O S
• SMILES: Clc1cc2S(=NC(=Nc2c(Cl)c1Cl)c1ccc(OC)cc1)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: 7.0073 ± 0.0005 Å
• b: 9.6628 ± 0.0006 Å
• c: 12.0172 ± 0.0007 Å
• α: 95.257 ± 0.005°
• β: 106.738 ± 0.006°
• γ: 101.231 ± 0.006°
• Cell volume: 754.78 ± 0.09 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No