Information card for entry 4106136

Structure parameters

• Formula: C45.5 H42 Cl2 F6 Ir N2 P3
• Calculated formula: C45.5 H41.5 Cl2 F6 Ir N2 P3
• SMILES: [IrH](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(C)c2c(N1C)cccc2.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Iridium-Catalyzed Hydrogenation of N-Heterocyclic Compounds under Mild Conditions by an Outer-Sphere Pathway
• Authors of publication: Graham E. Dobereiner; Ainara Nova; Nathan D. Schley; Nilay Hazari; Scott J. Miller; Odile Eisenstein; Robert H. Crabtree
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7547 - 7562
• a: 20.3479 ± 0.0019 Å
• b: 11.3637 ± 0.001 Å
• c: 40.329 ± 0.004 Å
• α: 90°
• β: 99.347 ± 0.002°
• γ: 90°
• Cell volume: 9201.4 ± 1.5 ų
• Cell temperature: 223.1 K
• Ambient diffraction temperature: 223 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 significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No