Information card for entry 1565379

Structure parameters

• Formula: C13 H6 Cl7 Ga N2 S
• Calculated formula: C13 H6 Cl7 Ga N2 S
• SMILES: [Ga](Cl)(Cl)([Cl-])Cl.Clc1c2nc(n[s+]c2cc(Cl)c1Cl)c1ccccc1
• 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: 9.5753 ± 0.0004 Å
• b: 9.8718 ± 0.0004 Å
• c: 20.099 ± 0.0007 Å
• α: 90°
• β: 94.444 ± 0.003°
• γ: 90°
• Cell volume: 1894.16 ± 0.13 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No