Information card for entry 4116323

Structure parameters

• Formula: C61 H51 Ir O P2
• Calculated formula: C58.5 H43 Ir O P2
• SMILES: [Ir]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(=C(C(=CC=C1)c1ccccc1)c1ccccc1)C#[O].CCCCC.CCCCC
• Title of publication: Direct Synthesis of an Iridabenzene from a Nucleophilic 3-Vinyl-1-cyclopropene
• Authors of publication: Robert D. Gilbertson; Timothy J. R. Weakley; Michael M. Haley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 2597 - 2598
• a: 10.417 ± 0.002 Å
• b: 13.436 ± 0.0016 Å
• c: 19.23 ± 0.005 Å
• α: 107.841 ± 0.017°
• β: 101.989 ± 0.02°
• γ: 93.318 ± 0.016°
• Cell volume: 2484.7 ± 0.9 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections: 3.01
• Goodness-of-fit parameter for all reflections included in the refinement: 3.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No