Information card for entry 4328220

Structure parameters

• Formula: C44 H36 Cl3 Ir N2 O P2
• Calculated formula: C44 H36 Cl3 Ir N2 O P2
• SMILES: C1(=O)c2c(cccc2)[P](c2ccccc2)(c2ccccc2)[Ir]231(C(c1c(cccc1)[P]3(c1ccccc1)c1ccccc1)Nc1cccc[n]21)Cl.C(Cl)Cl
• 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: 10.3548 ± 0.0007 Å
• b: 16.1574 ± 0.0011 Å
• c: 24.2413 ± 0.0016 Å
• α: 90°
• β: 100.505 ± 0.001°
• γ: 90°
• Cell volume: 3987.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.1148
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No