Information card for entry 4111514

Structure parameters

• Formula: C35 H50 Cl Ir N4 O
• Calculated formula: C35 H50 Cl Ir N4 O
• SMILES: [Ir]12(Cl)(=C3N(C=CN3C(C)(C)C)C(C1)(C)C)(=C1N(C=CN1C(C)(C)C)C(C2)(C)C)C#[O].c1ccccc1.c1ccccc1
• Title of publication: Interaction of a Bulky N-Heterocyclic Carbene Ligand with Rh(I) and Ir(I). Double C-H Activation and Isolation of Bare 14-Electron Rh(III) and Ir(III) Complexes
• Authors of publication: Natalie M. Scott; Reto Dorta; Edwin D. Stevens; Andrea Correa; Luigi Cavallo; Steven P. Nolan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 3516 - 3526
• a: 13.9687 ± 0.0007 Å
• b: 16.8897 ± 0.0008 Å
• c: 15.5745 ± 0.0008 Å
• α: 90°
• β: 108.734 ± 0.001°
• γ: 90°
• Cell volume: 3479.8 ± 0.3 ų
• Cell temperature: 396 ± 2 K
• Ambient diffraction temperature: 396 ± 2 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 all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No