Information card for entry 4101423

Structure parameters

• Formula: C29 H48 Ir N P2
• Calculated formula: C29 H48 Ir N P2
• SMILES: [Ir]12([P](Cc3[n]2c(C[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)c1ccccc1
• Title of publication: Metal-ligand cooperation in C-H and H2 activation by an electron-rich PNP Ir(I) system: facile ligand dearomatization-aromatization as key steps.
• Authors of publication: Ben-Ari, Eyal; Leitus, Gregory; Shimon, Linda J W; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 48
• Pages of publication: 15390 - 15391
• a: 10.725 ± 0.002 Å
• b: 13.444 ± 0.003 Å
• c: 20.495 ± 0.004 Å
• α: 90°
• β: 103.22 ± 0.03°
• γ: 90°
• Cell volume: 2876.8 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No