Information card for entry 4085090

Structure parameters

• Formula: C45 H38 Cl3 Ir N2 O2 P2
• Calculated formula: C45 H38 Cl3 Ir N2 O2 P2
• SMILES: [IrH]123(C(=O)c4ccccc4[P]2(c2ccccc2)c2ccccc2)C(c2c(cccc2)[P]3(c2ccccc2)c2ccccc2)(N(c2cccc[n]12)C)O.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: 10.922 ± 0.0006 Å
• b: 37.811 ± 0.0019 Å
• c: 10.723 ± 0.0006 Å
• α: 90°
• β: 113.966 ± 0.001°
• γ: 90°
• Cell volume: 4046.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No