Information card for entry 7062267

Structure parameters

• Formula: C28 H40 Cl2 Ir2 N2
• Calculated formula: C28 H40 Cl2 Ir2 N2
• SMILES: [Ir]12345(Cl)(=C6N(C)C=CN6[CH]6[Ir]789%10%11(Cl)([C]=6(C1)C7)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[c]1([c]2([c]3([c]4([c]51C)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: 35.654 ± 0.0004 Å
• b: 8.4996 ± 0.0001 Å
• c: 22.7872 ± 0.0002 Å
• α: 90°
• β: 127.34 ± 0.001°
• γ: 90°
• Cell volume: 5490.25 ± 0.13 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: 0.0513
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No