Information card for entry 7025982

Structure parameters

• Formula: C39 H33 Cl Ir N O P2
• Calculated formula: C39 H33 Cl Ir N O P2
• SMILES: [IrH]12(C(=O)c3c([P]1(c1ccccc1)c1ccccc1)cccc3)(Cl)[P](c1c(C=2NC)cccc1)(c1ccccc1)c1ccccc1
• Title of publication: A hydridoirida-beta-diketone as an efficient and robust homogeneous catalyst for the hydrolysis of ammonia-borane or amine-borane adducts in air to produce hydrogen.
• Authors of publication: Ciganda, Roberto; Garralda, María A; Ibarlucea, Lourdes; Pinilla, Elena; Torres, M. Rosario
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7226 - 7229
• a: 12.815 ± 0.0009 Å
• b: 19.3807 ± 0.0013 Å
• c: 14.3644 ± 0.001 Å
• α: 90°
• β: 108.18 ± 0.001°
• γ: 90°
• Cell volume: 3389.5 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No