Information card for entry 7105977

Structure parameters

• Formula: C33 H31 Cl Ir P
• Calculated formula: C33 H31 Cl Ir P
• SMILES: [Ir]12345(Cl)([p]6c(cc(cc6c6c1cccc6)c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: C-H Activation of 2,4,6-Triphenylphosphinine: Unprecedented Formation of Cyclometalated [(P^C)Ir(III)] and [(P^C)Rh(III)] Complexes
• Authors of publication: Leen E. E. Broeckx; Martin Lutz; Dieter Vogt; Christian Muller
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 2003
• a: 7.1991 ± 0.0008 Å
• b: 14.1332 ± 0.0015 Å
• c: 25.829 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2628 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No