Information card for entry 1565381

Structure parameters

• Formula: C14 H11 Cl6 N3 S
• Calculated formula: C14 H11 Cl6 N3 S
• SMILES: [Cl-].ClS1=NC(=Nc2c1cc(Cl)c(c2CCl)CCl)c1cc[nH+]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: 8.1354 ± 0.0002 Å
• b: 9.2414 ± 0.0002 Å
• c: 12.9459 ± 0.0006 Å
• α: 90.608 ± 0.003°
• β: 101.838 ± 0.003°
• γ: 105.699 ± 0.002°
• Cell volume: 914.81 ± 0.05 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.1028
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.2915
• Weighted residual factors for all reflections included in the refinement: 0.2917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No