Information card for entry 1565377

Structure parameters

• Formula: C15 H10 Cl3 N2 S
• Calculated formula: C15 H10 Cl3 N2 S
• SMILES: S1c2c(N=C([N]1)c1ccccc1)c(Cl)c(c(Cl)c2C)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: 9.9369 ± 0.0004 Å
• b: 12.2664 ± 0.0004 Å
• c: 13.3652 ± 0.0005 Å
• α: 91.036 ± 0.003°
• β: 107.068 ± 0.004°
• γ: 109.355 ± 0.003°
• Cell volume: 1457.25 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No