Information card for entry 4107168

Structure parameters

• Common name: [((iPrNHC)Cu-CO2-SiMe2Ph)(pinB-CO2-SiMe2Ph)]
• Formula: C53.5 H76 B Cu N2 O6 Si2
• Calculated formula: C53.5 H76 B Cu N2 O6 Si2
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Cu]12[O]3C(C(C)(C)OB3(OC(=[O]1)[Si](C)(C)c1ccccc1)OC(=[O]2)[Si](C)(C)c1ccccc1)(C)C.CCCCC
• Title of publication: Copper-Mediated Reduction of CO2 with pinB-SiMe2Ph via CO2 Insertion into a Copper-Silicon Bond
• Authors of publication: Christian Kleeberg; Man Sing Cheung; Zhenyang Lin; Todd B. Marder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 19060 - 19063
• a: 21.2913 ± 0.0006 Å
• b: 23.7666 ± 0.0008 Å
• c: 21.8524 ± 0.0009 Å
• α: 90°
• β: 100.523 ± 0.003°
• γ: 90°
• Cell volume: 10871.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No