Information card for entry 7159915

Structure parameters

• Formula: C40 H40 B Cu F2 O2 P2
• Calculated formula: C40 H40 B Cu F2 O2 P2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[O](CC)[B](F)(F)[O]1CC
• Title of publication: Amine adducts of triallylborane as highly reactive allylborating agents for Cu(I)-catalyzed allylation of chiral sulfinylimines.
• Authors of publication: Alexeev, Michael S.; Strelkova, Tatiana V.; Ilyin, Michael M.; Nelyubina, Yulia V.; Bespalov, Ivan A.; Medvedev, Michael G.; Khrustalev, Victor N.; Kuznetsov, Nikolai Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 23
• Pages of publication: 4680 - 4696
• a: 22.02359 ± 0.00016 Å
• b: 9.06591 ± 0.00006 Å
• c: 18.14329 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3622.56 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No