Information card for entry 4135011

Structure parameters

• Formula: C46 H70 Ir N2 O7 P Si6
• Calculated formula: C46 H70 Ir N2 O7 P Si6
• SMILES: C[Si]([IrH]1([n]2c(C)ccc3ccc4ccc(C)[n]1c4c23)([P](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1)[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
• Title of publication: Mechanism of the Iridium-Catalyzed Silylation of Aromatic C-H Bonds.
• Authors of publication: Karmel, Caleb; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 12.1998 ± 0.0002 Å
• b: 12.3637 ± 0.0002 Å
• c: 19.2246 ± 0.0002 Å
• α: 76.708 ± 0.001°
• β: 75.705 ± 0.001°
• γ: 81.455 ± 0.001°
• Cell volume: 2721.69 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0343
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No