Information card for entry 4109035

Structure parameters

• Formula: C21 H41 Cl Ir O P
• Calculated formula: C21 H41 Cl Ir O P
• SMILES: [Ir]1234([P](C)(C)C)(Cl)([c]5([c]2([c]3([c]1([c]45C)C)C)C)C)CCCCOC(C)(C)C
• Title of publication: Unexpected C-C Bond Cleavage and C-C Bond Formation Observed in the Reaction of a Cationic Iridium Complex with Heteroatom-Substituted Cyclopropanes
• Authors of publication: Mitchell R. Anstey; Cathleen M. Yung; Juana Du; Robert G. Bergman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 776 - 777
• a: 15.512 ± 0.002 Å
• b: 10.083 ± 0.001 Å
• c: 16.336 ± 0.002 Å
• α: 90°
• β: 111.022 ± 0.002°
• γ: 90°
• Cell volume: 2385 ± 0.5 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.291
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No