Information card for entry 4106139

Structure parameters

• Formula: C35 H37 F6 Ir N2 P2
• Calculated formula: C35 H37 F6 Ir N2 P2
• SMILES: [Ir]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(=C4N(C)c5c(N4C)cccc5)[CH]4CC[CH]1=[CH]2CC[CH]3=4.[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: 9.8963 ± 0.0011 Å
• b: 23.617 ± 0.003 Å
• c: 14.7431 ± 0.0016 Å
• α: 90°
• β: 102.965 ± 0.003°
• γ: 90°
• Cell volume: 3357.9 ± 0.7 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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 significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No