Information card for entry 4328219

Structure parameters

• Formula: C48 H46 Cl Ir N2 O2 P2
• Calculated formula: C48 H46 Cl Ir N2 O2 P2
• SMILES: [Ir]123(Cl)([P](c4c(C2=O)cccc4)(c2ccccc2)c2ccccc2)[P](c2c(C3Nc3[n]1cccc3C)cccc2)(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Reactions of Hydridoirida-β-diketones with Amines or with 2-Aminopyridines: Formation of Hydridoirida-β-ketoimines, PCN Terdentate Ligands, and Acyl Decarbonylation
• Authors of publication: Roberto Ciganda; María A. Garralda; Lourdes Ibarlucea; Claudio Mendicute-Fierro; M. Carmen Torralba; M. Rosario Torres
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1760 - 1768
• a: 11.0825 ± 0.0007 Å
• b: 13.0297 ± 0.0008 Å
• c: 15.0971 ± 0.001 Å
• α: 89.345 ± 0.001°
• β: 78.796 ± 0.001°
• γ: 78.253 ± 0.001°
• Cell volume: 2092.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No