Information card for entry 4073448

Structure parameters

• Formula: C54 H51 Cl4 I Ir2 O2 P2 Si
• Calculated formula: C54 H51 Cl4 I Ir2 O2 P2 Si
• SMILES: [Ir]12([Ir]3456([P](c7ccccc7)(c7ccccc7)c7ccccc7)(C1([C]3([Si](C)(C)C)=[CH]4[CH]5=[CH]26)c1ccccc1)C#[O])(I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClCCl.ClCCl
• 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: 18.558 ± 0.003 Å
• b: 15.874 ± 0.003 Å
• c: 20.342 ± 0.002 Å
• α: 90°
• β: 112.648 ± 0.012°
• γ: 90°
• Cell volume: 5530.4 ± 1.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 8
• 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: 0.083
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections: 1.81
• Goodness-of-fit parameter for all reflections included in the refinement: 1.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No