Information card for entry 4084810

Structure parameters

• Formula: C41 H57 Cu N2 O Si
• Calculated formula: C41 H57 Cu N2 O Si
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Cu]OC(=C\C([Si](c1ccccc1)(C)C)C)/CC
• Title of publication: CuI-Catalyzed Conjugate Addition of Silyl Boronic Esters: Retracing Catalytic Cycles Using Isolated Copper and Boron Enolate Intermediates
• Authors of publication: Plotzitzka, Jacqueline; Kleeberg, Christian
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6915
• a: 24.8378 ± 0.0004 Å
• b: 15.3606 ± 0.0003 Å
• c: 21.3808 ± 0.0004 Å
• α: 90°
• β: 104.779 ± 0.002°
• γ: 90°
• Cell volume: 7887.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No