Information card for entry 4305639

Structure parameters

• Formula: C35 H39 Cl2 Cu N5 O10
• Calculated formula: C35 H39 Cl2 Cu N5 O10
• SMILES: [Cu]12([OH2])([n]3ccccc3C[N]1(Cc1[n]2cccc1)Cc1nc(N(Cc2ccccc2)Cc2ccccc2)ccc1)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].O=C(C)C
• Title of publication: Copper-Hydroperoxo-Mediated N-Debenzylation Chemistry Mimicking Aspects of Copper Monooxygenases
• Authors of publication: Debabrata Maiti; Amy A. Narducci Sarjeant; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8736 - 8747
• a: 11.1644 ± 0.0006 Å
• b: 17.117 ± 0.003 Å
• c: 19.151 ± 0.0015 Å
• α: 90°
• β: 98.402 ± 0.005°
• γ: 90°
• Cell volume: 3620.5 ± 0.7 ų
• Ambient diffraction temperature: 110 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 all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No