Information card for entry 4109488

Structure parameters

• Formula: C31 H36 Cl2 Cu N4 O9
• Calculated formula: C31 H36 Cl2 Cu N4 O9
• SMILES: [Cu]123([O]=C(C)C)[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c(ccc1)c1ccc(cc1)C(C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[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: 16.498 ± 0.002 Å
• b: 11.7373 ± 0.0007 Å
• c: 17.08 ± 0.002 Å
• α: 90°
• β: 92.733 ± 0.011°
• γ: 90°
• Cell volume: 3303.6 ± 0.6 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No