Information card for entry 4111509

Structure parameters

• Formula: C24 H38 F6 Ir N4 O2 P
• Calculated formula: C24 H38 F6 Ir N4 O2 P
• SMILES: [Ir]12(=C3N(C=CN3C(C)(C)C)C(C)(C)C1)(=C1N(C=CN1C(C)(C)C)C(C)(C)C2)(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• 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: 10.2547 ± 0.0011 Å
• b: 11.7363 ± 0.0012 Å
• c: 13.3823 ± 0.0014 Å
• α: 106.793 ± 0.002°
• β: 101.576 ± 0.002°
• γ: 103.503 ± 0.002°
• Cell volume: 1435.7 ± 0.3 ų
• Cell temperature: 396 ± 2 K
• Ambient diffraction temperature: 396 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No