Information card for entry 1565810

Structure parameters

• Formula: C44 H37 Cl3 Ir N O2 P2
• Calculated formula: C43 H35 Cl Ir N O2 P2
• SMILES: [IrH]12(C(=O)c3ccccc3[P]2(c2ccccc2)c2ccccc2)(=C(NCc2ccco2)c2ccccc2[P]1(c1ccccc1)c1ccccc1)Cl
• Title of publication: Acyl(furfurylamine)iridium(III) complexes from irida-β-diketones. Characterisation and catalytic activity in amine-borane hydrolysis
• Authors of publication: Bustos, Itxaso; Seco, Jose M.; Rodríguez-Diéguez, Antonio; Garralda, María A.; Mendicute-Fierro, Claudio
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119165
• a: 13.5694 ± 0.0005 Å
• b: 18.0658 ± 0.0007 Å
• c: 18.2342 ± 0.0007 Å
• α: 70.154 ± 0.001°
• β: 75.803 ± 0.001°
• γ: 88.833 ± 0.001°
• Cell volume: 4066.4 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No