Information card for entry 4066395

Structure parameters

• Formula: C26 H50 Ir N O P2
• Calculated formula: C26 H50 Ir N O P2
• SMILES: [IrH2]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)CC(=O)C
• 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: 8.5056 ± 0.0003 Å
• b: 20.0077 ± 0.0007 Å
• c: 16.4676 ± 0.0006 Å
• α: 90°
• β: 101.969 ± 0.002°
• γ: 90°
• Cell volume: 2741.49 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No