Information card for entry 4516722

Structure parameters

• Formula: C29 H22 Cl Cu N3 O2
• Calculated formula: C29 H22 Cl Cu N3 O2
• SMILES: [Cu]12(Cl)([O]=C(c3ccccc3)C=C(O1)c1ccccc1)[n]1cccc3c1c1[n]2cccc1cc3.N#CC
• 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: 15.5811 ± 0.0004 Å
• b: 8.8795 ± 0.0003 Å
• c: 17.1799 ± 0.0005 Å
• α: 90°
• β: 96.394 ± 0.001°
• γ: 90°
• Cell volume: 2362.09 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0398
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No