Information card for entry 4078115

Structure parameters

• Formula: C25 H36 Br0.3 Cl0.7 Ir P2
• Calculated formula: C25 H36 Br0.3 Cl0.7 Ir P2
• Title of publication: β-Elimination-Immune PCcarbeneP Iridium Complexes via Double C‒H Activation: Ligand‒Metal Cooperation in Hydrogen Activation
• Authors of publication: Burford, Richard J.; Piers, Warren E.; Parvez, Masood
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 2949
• a: 11.683 ± 0.0003 Å
• b: 13.7788 ± 0.0006 Å
• c: 16.6934 ± 0.0006 Å
• α: 90°
• β: 105.398 ± 0.002°
• γ: 90°
• Cell volume: 2590.81 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No