Information card for entry 4123046

Structure parameters

• Common name: (BPI)Cu(2,6-OMe2)
• Chemical name: hartwig64
• Formula: C27 H25 Cu N5 O6
• Calculated formula: C27 H25 Cu N5 O6
• SMILES: c1cccc2[n]1[Cu]1(N3C(c4ccccc4C3=Nc3cccc[n]13)=N2)OC(=O)c1c(cccc1OC)OC.O.O
• Title of publication: Copper-Catalyzed Oxidative Dehydrogenative Carboxylation of Unactivated Alkanes to Allylic Esters via Alkenes.
• Authors of publication: Tran, Ba L.; Driess, Matthias; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141125144245005
• a: 14.0463 ± 0.0006 Å
• b: 22.0426 ± 0.0009 Å
• c: 7.97 ± 0.0003 Å
• α: 90°
• β: 96.867 ± 0.002°
• γ: 90°
• Cell volume: 2449.95 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No