Information card for entry 7219386

Structure parameters

• Chemical name: trans-[Iridium(hydrido)(carbonyl)Chloro{cis-1,3-Bis-((di-tert-butylphosphino)methyl)}-cyclohexane]
• Formula: C25 H49 Cl Ir O P2
• Calculated formula: C25 H49 Cl 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)(Cl)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: 12.5453 ± 0.0002 Å
• b: 15.2101 ± 0.0003 Å
• c: 15.5649 ± 0.0003 Å
• α: 90°
• β: 93.996 ± 0.002°
• γ: 90°
• Cell volume: 2962.8 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.425
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No