Information card for entry 4104420

Structure parameters

• Formula: C52 H46 Ir N O9 P2
• Calculated formula: C48 H36 Ir N O8 P2
• SMILES: [Ir]1234([P](c5c(c6OCOc6cc5)c5c([P]1(c1ccccc1)c1ccccc1)ccc1OCOc51)(c1ccccc1)c1ccccc1)([CH2]=[CH]2C3)OC(=O)c1c4ccc(N(=O)=O)c1
• Title of publication: Enantioselective Carbonyl Reverse Prenylation from the Alcohol or Aldehyde Oxidation Level Employing 1,1-Dimethylallene as the Prenyl Donor
• Authors of publication: Soo Bong Han; In Su Kim; Hoon Han; Michael J. Krische
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 6916 - 6917
• a: 22.8055 ± 0.0012 Å
• b: 23.0389 ± 0.0012 Å
• c: 17.2256 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9050.6 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.769
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No