Information card for entry 7219385

Structure parameters

• Chemical name: trans-[Iridium(hydrido)(carbonyl)Chloro{cis-1,3-Bis-((di-tert-butylphosphino)methyl)}-cyclohexane]
• Formula: C25 H50 Cl Ir O P2
• Calculated formula: C25 H49 Cl Ir O P2
• SMILES: [Ir]12(Cl)([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: 12.377 ± 0.0002 Å
• b: 15.3452 ± 0.0002 Å
• c: 28.8663 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5482.51 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No