Information card for entry 4085089

Structure parameters

• Formula: C45 H39 Ir N2 O2 P2
• Calculated formula: C45 H39 Ir N2 O2 P2
• SMILES: [IrH]123([P](c4c(C1(N(c1cccc[n]31)C)OC)cccc4)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1C2=O
• 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: 21.727 ± 0.003 Å
• b: 19.996 ± 0.003 Å
• c: 18.059 ± 0.002 Å
• α: 90°
• β: 109.623 ± 0.001°
• γ: 90°
• Cell volume: 7390.1 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No