Information card for entry 4106137

Structure parameters

• Formula: C45 H42 F6 Ir N2 P3
• Calculated formula: C45 H40 F6 Ir N2 P3
• SMILES: [Ir]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(C)c2c(N1C)cccc2.[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: 10.95 ± 0.004 Å
• b: 18.517 ± 0.007 Å
• c: 21.354 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4330 ± 3 ų
• Cell temperature: 223.1 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No