Information card for entry 7131085

Structure parameters

• Common name: Compound 3b
• Chemical name: Bis(acetonitrile)copper(I) 4,4-difluoro-2,6-diphenyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaborepin-4-uide
• Formula: C36 H26 B Cu F2 N2 O2
• Calculated formula: C36 H26 B Cu F2 N2 O2
• SMILES: [Cu]([N]#CC)([O]1c2c(cc3ccccc3c2c2c(O[B]1(F)F)c(cc1ccccc21)c1ccccc1)c1ccccc1)[N]#CC
• Title of publication: Chiral BINOL-based borate counterions: from cautionary tale on anion stability to enantioselective Cu-catalyzed cyclopropanation.
• Authors of publication: Labelle, Anthony; Arndtsen, Bruce A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 6
• Pages of publication: 728 - 731
• a: 11.0757 ± 0.0003 Å
• b: 14.0725 ± 0.0003 Å
• c: 19.5245 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3043.14 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No