Information card for entry 1565374

Structure parameters

• Formula: C16 H12 Cl4 N2 O S
• Calculated formula: C16 H12 Cl4 N2 O S
• SMILES: S1(c2c(N=C(N=1)c1ccc(OC)cc1)c(c(c(Cl)c2)CCl)CCl)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: 7.4264 ± 0.0007 Å
• b: 11.9574 ± 0.0011 Å
• c: 11.966 ± 0.0009 Å
• α: 115.075 ± 0.009°
• β: 91.228 ± 0.008°
• γ: 95.201 ± 0.008°
• Cell volume: 956.37 ± 0.16 ų
• Cell temperature: 99.9 ± 0.6 K
• Ambient diffraction temperature: 99.9 ± 0.6 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: 0.0611
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No