Information card for entry 4086527

Structure parameters

• Formula: C39 H51 Ir O P2
• Calculated formula: C39 H51 Ir O P2
• SMILES: [Ir]123([P](Cc4c2c(ccc4)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(c1c2c4c3cccc4ccc2ccc1)C#[O]
• Title of publication: Single and Double C‒H Activation of Biphenyl or Phenanthrene. An Example of C‒H Addition to Ir(III) More Facile than Addition to Ir(I)
• Authors of publication: Laviska, David A.; Zhou, Tian; Kumar, Akshai; Emge, Thomas J.; Krogh-Jespersen, Karsten; Goldman, Alan S.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1613
• a: 11.5438 ± 0.0017 Å
• b: 18.322 ± 0.003 Å
• c: 16.267 ± 0.002 Å
• α: 90°
• β: 102.274 ± 0.003°
• γ: 90°
• Cell volume: 3361.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No