Information card for entry 4108608

Structure parameters

• Formula: C62 H58 Ir N O6 P2
• Calculated formula: C54 H40 Ir N O4 P2
• SMILES: [Ir]1234([P](c5ccc6ccccc6c5c5c([P]1(c1ccccc1)c1ccccc1)ccc1ccccc51)(c1ccccc1)c1ccccc1)(OC(=O)c1c2ccc(N(=O)=O)c1)[CH2]=[CH]3C4
• Title of publication: Enantioselective Iridium-Catalyzed Carbonyl Allylation from the Alcohol or Aldehyde Oxidation Level via Transfer Hydrogenative Coupling of Allyl Acetate: Departure from Chirally Modified Allyl Metal Reagents in Carbonyl Addition
• Authors of publication: In Su Kim; Ming-Yu Ngai; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14891 - 14899
• a: 15.1203 ± 0.0006 Å
• b: 18.3992 ± 0.0006 Å
• c: 19.3287 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5377.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No