Information card for entry 4125914

Structure parameters

• Formula: C19 H31 Cl Ir N3
• Calculated formula: C19 H31 Cl Ir N3
• SMILES: c1cccc2[n]1[IrH]13(CC(C(C)=[N]3N2)(C)C)([CH]2CCCCCC[CH]1=2)Cl
• Title of publication: Catalytic Coupling between Unactivated Aliphatic C-H Bonds and Alkynes via a Metal-Hydride Pathway.
• Authors of publication: Xu, Yan; Young, Michael C.; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 13.242 ± 0.006 Å
• b: 11.996 ± 0.006 Å
• c: 12.795 ± 0.006 Å
• α: 90°
• β: 98.032 ± 0.009°
• γ: 90°
• Cell volume: 2012.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No