Information card for entry 7062266

Structure parameters

• Formula: C14 H21 Cl2 Ir N2
• Calculated formula: C14 H21 Cl2 Ir N2
• SMILES: [Ir]1234(Cl)(Cl)(=C5N(C)C=CN5)[c]5([c]1([c]4([c]3([c]25C)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: 8.447 ± 0.0001 Å
• b: 15.3306 ± 0.0002 Å
• c: 24.2878 ± 0.0003 Å
• α: 90°
• β: 94.464 ± 0.001°
• γ: 90°
• Cell volume: 3135.67 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No