Information card for entry 4123045

Structure parameters

• Common name: (BPI)Cu(3,4-OMe2)
• Chemical name: hartwig65
• Formula: C27.61 H23 Cl1.23 Cu N5 O4.39
• Calculated formula: C27.614 H23 Cl1.228 Cu N5 O4.386
• 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: 7.9111 ± 0.0003 Å
• b: 11.4711 ± 0.0004 Å
• c: 15.1101 ± 0.0006 Å
• α: 96.671 ± 0.002°
• β: 102.582 ± 0.002°
• γ: 97.379 ± 0.002°
• Cell volume: 1312.41 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No