Information card for entry 4109519

Structure parameters

• Formula: C35 H34 Cl2 Cu N4 O9
• Calculated formula: C35 H34 Cl2 Cu N4 O9
• SMILES: [Cu]12([OH2])([n]3c(c4cc(ccc4)C)cccc3C[N]2(Cc2[n]1c(c1cc(ccc1)C)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: 11.253 ± 0.004 Å
• b: 10.105 ± 0.004 Å
• c: 31.07 ± 0.014 Å
• α: 90°
• β: 94.776 ± 0.018°
• γ: 90°
• Cell volume: 3521 ± 2 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No