Information card for entry 1565373

Structure parameters

• Formula: C14 H8 Cl4 N2 S
• Calculated formula: C14 H8 Cl4 N2 S
• SMILES: Clc1c(c2N=C(N=S(c2cc1Cl)Cl)c1ccccc1)CCl
• 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: 8.9856 ± 0.0005 Å
• b: 9.2182 ± 0.0003 Å
• c: 9.374 ± 0.0006 Å
• α: 103.868 ± 0.004°
• β: 94.53 ± 0.005°
• γ: 95.061 ± 0.004°
• Cell volume: 746.85 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No