Information card for entry 7119850

Structure parameters

• Formula: C31 H49 Ir O P2
• Calculated formula: C31 H48 Ir O P2
• SMILES: [Ir]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])c1ccccc1
• Title of publication: UV-light promoted C-H bond activation of benzene and fluorobenzenes by an iridium(i) pincer complex.
• Authors of publication: Hauser, Simone A.; Emerson-King, Jack; Habershon, Scott; Chaplin, Adrian B.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 3634 - 3636
• a: 9.11917 ± 0.00016 Å
• b: 10.6057 ± 0.0002 Å
• c: 16.5557 ± 0.0003 Å
• α: 80.646 ± 0.0016°
• β: 74.2931 ± 0.0016°
• γ: 81.3448 ± 0.0016°
• Cell volume: 1511.31 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No