Information card for entry 4073449

Structure parameters

• Formula: C48 H51 Ir O P2 Si2
• Calculated formula: C48 H51 Ir O P2 Si2
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([C]3([Si](C)(C)C)=[C]1([Si](C)(C)C)C3C=C2)C#[O]
• Title of publication: Rearrangement of Iridabenzvalenes to Iridabenzenes and/or η5-Cyclopentadienyliridium(I) Complexes: Experimental and Computational Analysis of the Influence of Silyl Ring Substituents and Phosphine Ligands§
• Authors of publication: Wu, He-Ping; Ess, Daniel H.; Lanza, Seren; Weakley, Timothy J. R.; Houk, K. N.; Baldridge, Kim K.; Haley, Michael M.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 16
• Pages of publication: 3957
• a: 11.958 ± 0.003 Å
• b: 13.111 ± 0.0014 Å
• c: 14.535 ± 0.004 Å
• α: 95.282 ± 0.017°
• β: 102.43 ± 0.02°
• γ: 95.649 ± 0.013°
• Cell volume: 2199.5 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections: 1.58
• Goodness-of-fit parameter for all reflections included in the refinement: 1.59
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No