Information card for entry 1572623

Structure parameters

• Formula: C24 H26 B Cl4 Cu N2 O2
• Calculated formula: C24 H26 B Cl4 Cu N2 O2
• SMILES: [Cu]12(N(C(=CC(=[N]1c1c(Cl)cccc1Cl)C)C)c1c(Cl)cccc1Cl)[CH](=[C]2(C)C)B1OCCCO1
• Title of publication: Copper catalyzed benzylic sp³ C-H alkenylation.
• Authors of publication: Chen, Ting-An; Staples, Richard J.; Warren, Timothy H.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 17685 - 17690
• a: 9.8187 ± 0.0001 Å
• b: 13.4677 ± 0.0001 Å
• c: 20.2736 ± 0.0001 Å
• α: 90°
• β: 103.365 ± 0.001°
• γ: 90°
• Cell volume: 2608.28 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No