Information card for entry 4076860

Structure parameters

• Formula: C33 H32 Ir O P Si
• Calculated formula: C33 H32 Ir O P Si
• SMILES: [Ir]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#[O])[c]5([c]1([Si](C)(C)C)[cH]2[cH]3[cH]45)c1ccccc1
• Title of publication: Metallabenzenes and Valence Isomers. 3. Unexpected Rearrangement of Two Regioisomeric Iridabenzenes to an (η5-Cyclopentadienyl)iridium(I) Complex
• Authors of publication: Wu, He-Ping; Lanza, Seren; Weakley, Timothy J. R.; Haley, Michael M.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 14
• Pages of publication: 2824
• a: 9.1428 ± 0.0017 Å
• b: 32.708 ± 0.002 Å
• c: 9.7927 ± 0.0009 Å
• α: 90°
• β: 94.343 ± 0.012°
• γ: 90°
• Cell volume: 2920 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.032
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for all reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.025
• Goodness-of-fit parameter for all reflections: 1.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No