Information card for entry 7062269

Structure parameters

• Formula: C24 H30 Cl Ir N2
• Calculated formula: C24 H30 Cl Ir N2
• SMILES: [Ir]12345(Cl)(=C6N(C=C(C)C)C=CN6Cc6c1cccc6)[c]1([c]2([c]4(C)[c]3([c]51C)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: 23.8122 ± 0.0001 Å
• b: 8.674 Å
• c: 21.1536 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4369.21 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No