Information card for entry 7131783

Structure parameters

• Chemical name: [ 2-((3-mesityl-2H-1l4,3l4-imidazol-1-yl)methyl)pyridine-kappa2 N1 C2)=eta 3 p-cymene] Iridium (I) carbonyl chloride
• Formula: C19 H19 Cl Ir N3 O
• Calculated formula: C19 H19 Cl Ir N3 O
• SMILES: [Ir]1(Cl)([n]2ccccc2CN2C=CN(C=12)c1c(C)cc(C)cc1C)C#[O]
• Title of publication: An ambient pressure, direct hydrogenation of ketones.
• Authors of publication: Zhang, Long; Lu, Zhiyao; Rander, Andrew R.; Williams, Travis J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 52
• Pages of publication: 8107 - 8110
• a: 8.718 ± 0.0002 Å
• b: 15.1641 ± 0.0003 Å
• c: 14.4976 ± 0.0003 Å
• α: 90°
• β: 106.108 ± 0.002°
• γ: 90°
• Cell volume: 1841.35 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No