Information card for entry 4112760

Structure parameters

• Formula: C47 H46 B Cl4 F4 Ir N2 P2
• Calculated formula: C47 H46 B Cl4 F4 Ir N2 P2
• SMILES: [IrH2]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(N3C=1CCC3)cccc2.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Double Geminal C-H Activation and Reversible α-Elimination in 2-Aminopyridine Iridium(III) Complexes: The Role of Hydrides and Solvent in Flattening the Free Energy Surface
• Authors of publication: Eric Clot; Junyi Chen; Dong-Heon Lee; So Young Sung; Leah N. Appelhans; Jack W. Faller; Robert H. Crabtree; Odile Eisenstein
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8795 - 8804
• a: 49.8735 ± 0.0011 Å
• b: 10.8667 ± 0.0003 Å
• c: 18.3822 ± 0.0004 Å
• α: 90°
• β: 110°
• γ: 90°
• Cell volume: 9361.6 ± 0.4 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections: 1.26
• Goodness-of-fit parameter for all reflections included in the refinement: 1.43
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No