Information card for entry 4305638

Structure parameters

• Formula: C25 H25 Cl2 Cu N5 O4
• Calculated formula: C25 H25 Cl2 Cu N5 O4
• SMILES: [Cu]123(Cl)[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c(NCc2ccccc2)ccc1.Cl(=O)(=O)(=O)[O-]
• 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: 10.383 ± 0.002 Å
• b: 11.13 ± 0.003 Å
• c: 11.6334 ± 0.0015 Å
• α: 109.77 ± 0.018°
• β: 99.069 ± 0.014°
• γ: 96.311 ± 0.019°
• Cell volume: 1229.9 ± 0.5 ų
• Ambient diffraction temperature: 110 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 all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No