Information card for entry 4122158

Structure parameters

• Formula: C29 H39 Cl2 Cu N5 O11
• Calculated formula: C29 H39 Cl2 Cu N5 O11
• Title of publication: Mechanistic Insights into the Oxidation of Substituted Phenols via Hydrogen Atom Abstraction by a Cupric-Superoxo Complex.
• Authors of publication: Lee, Jung Yoon; Peterson, Ryan L.; Ohkubo, Kei; Garcia-Bosch, Isaac; Himes, Richard A.; Woertink, Julia; Moore, Cathy D.; Solomon, Edward I.; Fukuzumi, Shunichi; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 28
• Pages of publication: 9925 - 9937
• a: 11.81 ± 0.0003 Å
• b: 12.4184 ± 0.0003 Å
• c: 14.541 ± 0.0003 Å
• α: 79.3859 ± 0.0019°
• β: 67.8701 ± 0.0019°
• γ: 69.185 ± 0.002°
• Cell volume: 1843.44 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No