Information card for entry 4301345

Structure parameters

• Formula: C32 H54 Ir2 O4
• Calculated formula: C32 H54 Ir2 O4
• SMILES: [Ir]1234([O]=C(O[Ir]567([O]=C(O1)[C@H](CCCC)CC)[CH]1CC[CH]5=[CH]6CC[CH]7=1)[C@H](CCCC)CC)[CH]1CC[CH]2=[CH]3CC[CH]4=1.[Ir]1234([O]=C(O[Ir]567([O]=C(O1)[C@@H](CCCC)CC)[CH]1CC[CH]5=[CH]6CC[CH]7=1)[C@@H](CCCC)CC)[CH]1CC[CH]2=[CH]3CC[CH]4=1
• Title of publication: Model Ziegler-Type Hydrogenation Catalyst Precursors, [(1,5-COD)M(μ-O2C8H15)]2 (M = Ir and Rh): Synthesis, Characterization, and Demonstration of Catalytic Activity En Route to Identifying the True Industrial Hydrogenation Catalysts
• Authors of publication: William M. Alley; Chase W. Girard; Saim Özkar; Richard G. Finke
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1114 - 1121
• a: 15.7748 ± 0.0005 Å
• b: 9.8962 ± 0.0003 Å
• c: 20.8847 ± 0.0007 Å
• α: 90°
• β: 108.408 ± 0.002°
• γ: 90°
• Cell volume: 3093.5 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No