Information card for entry 4513827

Structure parameters

• Formula: C28 H47 B N4 O2 Pd Si
• Calculated formula: C28 H47 B N4 O2 Pd Si
• SMILES: [Pd](B1OC(C(O1)(C)C)(C)C)([Si](c1ccccc1)(C)C)(=C1N(C(=C(N1C)C)C)C)=C1N(C(=C(N1C)C)C)C
• Title of publication: (N-Heterocyclic Carbene)2-Pd(0)-Catalyzed Silaboration of Internal and Terminal Alkynes: Scope and Mechanistic Studies
• Authors of publication: Ansell, Melvyn B.; Spencer, John; Navarro, Oscar
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2192
• a: 12.9381 ± 0.0003 Å
• b: 17.8318 ± 0.0003 Å
• c: 14.8311 ± 0.0004 Å
• α: 90°
• β: 113.454 ± 0.003°
• γ: 90°
• Cell volume: 3138.98 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No