Information card for entry 4124948

Structure parameters

• Common name: trp011414
• Chemical name: trp011414
• Formula: C27 H46 B F3 N6 O3 S Zn
• Calculated formula: C27 H46 B F3 N6 O3 S Zn
• Title of publication: Electronic Structure of a Cu(II)-Alkoxide Complex Modeling Intermediates in Copper-Catalyzed Alcohol Oxidations.
• Authors of publication: Hayes, Ellen C.; Porter, Thomas R.; Barrows, Charles J.; Kaminsky, Werner; Mayer, James M.; Stoll, Stefan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 12
• Pages of publication: 4132
• a: 10.4203 ± 0.001 Å
• b: 20.5076 ± 0.0019 Å
• c: 15.4032 ± 0.0015 Å
• α: 90°
• β: 91.771 ± 0.005°
• γ: 90°
• Cell volume: 3290 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No