Information card for entry 4109489

Structure parameters

• Formula: C56 H40 B Cu F20 N4 O
• Calculated formula: C56 H40 B Cu F20 N4 O
• Title of publication: Aryl Hydroxylation from a Mononuclear Copper-Hydroperoxo Species
• Authors of publication: Debabrata Maiti; Heather R. Lucas; Amy A. Narducci Sarjeant; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6998 - 6999
• a: 16.787 ± 0.003 Å
• b: 17.9931 ± 0.0011 Å
• c: 17.6323 ± 0.0013 Å
• α: 90°
• β: 100.026 ± 0.01°
• γ: 90°
• Cell volume: 5244.5 ± 1.1 ų
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No