Information card for entry 4109516

Structure parameters

• Formula: C33 H28 Cl2 Cu N6 O13
• Calculated formula: C33 H28 Cl2 Cu N6 O13
• SMILES: [Cu]12([OH2])([n]3c(c4cc(N(=O)=O)ccc4)cccc3C[N]2(Cc2[n]1c(c1cc(N(=O)=O)ccc1)ccc2)Cc1ccccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Aromatic Hydroxylation Reactivity of a Mononuclear Cu(II)-Alkylperoxo Complex
• Authors of publication: Atsushi Kunishita; Junji Teraoka; Joseph D. Scanlon; Takahiro Matsumoto; Masatatsu Suzuki; Christopher J. Cramer; Shinobu Itoh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7248 - 7249
• a: 8.876 ± 0.006 Å
• b: 10.754 ± 0.008 Å
• c: 19.208 ± 0.014 Å
• α: 85.69 ± 0.02°
• β: 88.43 ± 0.02°
• γ: 77.14 ± 0.03°
• Cell volume: 1782 ± 2 ų
• Cell temperature: 153.1 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 significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No