Information card for entry 4114340

Structure parameters

• Formula: C29 H55 Ir N2 P2
• Calculated formula: C29 H55 Ir N2 P2
• SMILES: [IrH]12([P](C(C)(C)C)(C(C)(C)C)Cc3cccc(c23)C[P]1(C(C)(C)C)C(C)(C)C)(N)C#[N]C(C)(C)C
• Title of publication: Distinct Thermodynamics for the Formation and Cleavage of N-H Bonds in Aniline and Ammonia. Directly-Observed Reductive Elimination of Ammonia from an Isolated Amido Hydride Complex
• Authors of publication: Mira Kanzelberger; Xiawei Zhang; Thomas J. Emge; Alan S. Goldman; Jing Zhao; Christopher Incarvito; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 13644 - 13645
• a: 11.291 ± 0.002 Å
• b: 11.463 ± 0.002 Å
• c: 24.15 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3125.7 ± 1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No