Information card for entry 4078116

Structure parameters

• Formula: C34 H47 Ir P2
• Calculated formula: C34 H47 Ir P2
• SMILES: [Ir]12([P](c3c(C=2c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)(C(C)C)C(C)C)c1c(cc(cc1C)C)C
• 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: 10.1632 ± 0.0004 Å
• b: 11.1101 ± 0.0005 Å
• c: 15.4725 ± 0.0007 Å
• α: 97.4904 ± 0.0012°
• β: 92.3654 ± 0.0016°
• γ: 115.573 ± 0.0014°
• Cell volume: 1553.14 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No