Information card for entry 4122724

Structure parameters

• Formula: C34 H44 Ir P Si
• Calculated formula: C34 H44 Ir P Si
• SMILES: [Ir]1234([P](c5c([Si]1(C(C)C)C(C)C)cccc5)(c1ccc(cc1)C)c1ccc(cc1)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• Title of publication: Silyl Phosphorus and Nitrogen Donor Chelates for Homogeneous Ortho Borylation Catalysis.
• Authors of publication: Ghaffari, Behnaz; Preshlock, Sean M.; Plattner, Donald L.; Staples, Richard J.; Maligres, Peter E.; Krska, Shane W.; Maleczka, Jr, Robert E; Smith, 3rd, Milton R
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 41
• Pages of publication: 14345
• a: 9.9128 ± 0.0011 Å
• b: 10.2416 ± 0.0011 Å
• c: 16.4821 ± 0.0018 Å
• α: 77.315 ± 0.001°
• β: 86.765 ± 0.001°
• γ: 69.119 ± 0.001°
• Cell volume: 1524.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0519
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0884
• 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