Information card for entry 4066396

Structure parameters

• Formula: C24 H42 Ir N O P2
• Calculated formula: C24 H42 Ir N O P2
• SMILES: [Ir]12([P](Cc3n2c(ccc3)=C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)C#[O]
• Title of publication: Synthesis and Reactivity of an Iridium(I) Acetonyl PNP Complex. Experimental and Computational Study of Metal−Ligand Cooperation in H−H and C−H Bond Activation via Reversible Ligand Dearomatization
• Authors of publication: Schwartsburd, Leonid; Iron, Mark A.; Konstantinovski, Leonid; Diskin-Posner, Yael; Leitus, Gregory; Shimon, Linda J. W.; Milstein, David
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3817
• a: 11.8998 ± 0.0003 Å
• b: 15.5324 ± 0.0004 Å
• c: 27.9034 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5157.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No