Information card for entry 4085087

Structure parameters

• Formula: C47 H40 Cl9 Ir N2 O P2
• Calculated formula: C47 H40 Cl9 Ir N2 O P2
• SMILES: [IrH]123(C(=O)c4c(cccc4)[P]2(c2ccccc2)c2ccccc2)C(c2ccccc2[P]3(c2ccccc2)c2ccccc2)Nc2c(ccc[n]12)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: On the Reactivity of Dihydridoirida-β-diketones with 2-Aminopyridines. Formation of Acylhydrido Complexes with New PCN Terdentate Ligands
• Authors of publication: Zumeta, Itziar; Mendicute-Fierro, Claudio; Rodríguez-Diéguez, Antonio; Seco, José M.; Garralda, María A.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 348
• a: 11.4872 ± 0.0008 Å
• b: 13.547 ± 0.0009 Å
• c: 17.4164 ± 0.0012 Å
• α: 72.4156 ± 0.0008°
• β: 89.1254 ± 0.0008°
• γ: 69.038 ± 0.0008°
• Cell volume: 2399.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No