Information card for entry 7044277

Structure parameters

• Formula: C16 H17 Cl2 Ir S2
• Calculated formula: C16 H17 Cl2 Ir S2
• SMILES: [Ir]12345(Sc6c(S1)c(Cl)ccc6Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Pseudo electron-deficient organometallics: limited reactivity towards electron-donating ligands
• Authors of publication: Pitto-Barry, Anaïs; Lupan, Alexandru; Zegke, Markus; Swift, Thomas; Attia, Amr A. A.; Lord, Rianne M.; Barry, Nicolas P. E.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.4853 ± 0.0007 Å
• b: 13.8473 ± 0.0013 Å
• c: 29.535 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3470.3 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No