Information card for entry 4106138

Structure parameters

• Formula: C18 H24.5 I Ir N2 O0.25
• Calculated formula: C17 H22 I Ir N2
• SMILES: [Ir]123(I)(=C4N(C)C5=C(N4C)cccc5)[CH]4CC[CH]1=[CH]2CC[CH]3=4
• 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: 36.914 ± 0.003 Å
• b: 36.914 ± 0.003 Å
• c: 7.7817 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9183.1 ± 1.3 ų
• Cell temperature: 223.1 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No