Information card for entry 4129227

Structure parameters

• Formula: C90 H68 B2 Cu2 F40 N10 O3
• Calculated formula: C89 H60 B2 Cu2 F40 N10 O3
• Title of publication: Substrate oxidation by copper-dioxygen adducts: mechanistic considerations.
• Authors of publication: Shearer, Jason; Zhang, Christiana Xin; Zakharov, Lev N.; Rheingold, Arnold L.; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 15
• Pages of publication: 5469 - 5483
• a: 11.2987 ± 0.0004 Å
• b: 14.7901 ± 0.0005 Å
• c: 15.8237 ± 0.0006 Å
• α: 108.725 ± 0.002°
• β: 104.597 ± 0.002°
• γ: 105.35 ± 0.002°
• Cell volume: 2244.56 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No