Information card for entry 7062265

Structure parameters

• Formula: C20 H31 Cl2 Ir N2
• Calculated formula: C20 H31 Cl2 Ir N2
• SMILES: [Ir]1234([n]5c(C(C)C)n(CC(=C)C)cc5)(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Cyclometallated iridium NHC complexes containing self-isomerised ligands as catalysts for hydrosilylation and transfer hydrogenation reactions
• Authors of publication: van Vuuren, Estefan; Malan, Frederick P.; Landman, Marilé
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 11
• Pages of publication: 5203 - 5215
• a: 8.9646 ± 0.0002 Å
• b: 9.4002 ± 0.0002 Å
• c: 13.4196 ± 0.0003 Å
• α: 73.897 ± 0.002°
• β: 86.405 ± 0.002°
• γ: 78.889 ± 0.002°
• Cell volume: 1066.07 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0268
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No