Information card for entry 4121904

Structure parameters

• Formula: C31 H28 Cl4 Cu N4 O4
• Calculated formula: C31 H28 Cl4 Cu N4 O4
• Title of publication: Halide-Promoted Dioxygenolysis of a Carbon-Carbon Bond by a Copper(II) Diketonate Complex.
• Authors of publication: Allpress, Caleb J.; Miłaczewska, Anna; Borowski, Tomasz; Bennett, Jami R.; Tierney, David L.; Arif, Atta M.; Berreau, Lisa M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 22
• Pages of publication: 7821
• a: 13.1354 ± 0.0002 Å
• b: 15.4508 ± 0.0003 Å
• c: 15.3363 ± 0.0003 Å
• α: 90°
• β: 90.3769 ± 0.0012°
• γ: 90°
• Cell volume: 3112.47 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No