Information card for entry 7219384

Structure parameters

• Chemical name: trans-[Iridium(carbonyl){cis-1,3-Bis-((di-tert-butylphosphino)methyl)}-cyclohexane]
• Formula: C25 H49 Ir O P2
• Calculated formula: C25 H49 Ir O P2
• SMILES: [Ir]12([P](C[C@@H]3C1[C@@H](CCC3)C[P]2(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)C#[O]
• Title of publication: PC(sp3)P Pincer Carbonyl Complexes of Iridium(I) and Iridium(III)
• Authors of publication: Jonasson, Klara J.; Polukeev, Alexey; Wendt, Ola
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.4581 ± 0.0009 Å
• b: 15.303 ± 0.0009 Å
• c: 29.2263 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5571.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No