Information card for entry 4109547

Structure parameters

• Formula: C33 H32 Ir O P
• Calculated formula: C33 H32 Ir O P
• SMILES: [Ir]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([O]=Cc5c1cccc5)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Iridium-Catalyzed [3 + 2] Annulation of 1,3-Dienes with ortho-Carbonylated Phenylboronic Acids. A Catalytic Process Involving Regioselective 1,2-Addition
• Authors of publication: Takahiro Nishimura; Yuichi Yasuhara; Tamio Hayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7506 - 7507
• a: 14.629 ± 0.002 Å
• b: 10.5454 ± 0.0015 Å
• c: 34.763 ± 0.005 Å
• α: 90°
• β: 100.912 ± 0.006°
• γ: 90°
• Cell volume: 5265.9 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No