Information card for entry 4114413

Structure parameters

• Formula: C44 H42 Cl Ir N O2 P
• Calculated formula: C44 H42 Cl Ir N O2 P
• SMILES: [Ir]123(Cl)([P]4(Oc5ccc6ccccc6c5c5c(O4)ccc4ccccc54)N([C@H](C)c4ccccc4)[C@H](C)c4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4.[Ir]123(Cl)([P]4(Oc5ccc6ccccc6c5c5c(O4)ccc4ccccc54)N([C@@H](C)c4ccccc4)[C@@H](C)c4ccccc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Identification of an Activated Catalyst in the Iridium-Catalyzed Allylic Amination and Etherification. Increased Rates, Scope, and Selectivity
• Authors of publication: Christoph A. Kiener; Chutian Shu; Christopher Incarvito; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14272 - 14273
• a: 11.608 ± 0.002 Å
• b: 11.884 ± 0.002 Å
• c: 14.13 ± 0.003 Å
• α: 98.34 ± 0.03°
• β: 103.13 ± 0.03°
• γ: 105.27 ± 0.03°
• Cell volume: 1787.2 ± 0.8 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No