Information card for entry 4516724

Structure parameters

• Formula: C31 H38 Cu N2 O4
• Calculated formula: C31 H38 Cu N2 O4
• SMILES: [Cu]12([O]=C(C)C=C(O1)C)(OC(=CC(=[O]2)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Highly Efficient Synthesis of Alkylboronate Esters via Cu(II)-Catalyzed Borylation of Unactivated Alkyl Bromides and Chlorides in Air
• Authors of publication: Bose, Shubhankar Kumar; Brand, Simon; Omoregie, Helen Oluwatola; Haehnel, Martin; Maier, Jonathan; Bringmann, Gerhard; Marder, Todd B.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 8332
• a: 9.019 ± 0.005 Å
• b: 14.953 ± 0.009 Å
• c: 20.897 ± 0.013 Å
• α: 86.86 ± 0.03°
• β: 85.15 ± 0.02°
• γ: 89.96 ± 0.04°
• Cell volume: 2804 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0763
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No