Information card for entry 7114766

Structure parameters

• Formula: C42 H53 Cl8 Cu2 N7 O8
• Calculated formula: C39 H47 Cl2 Cu2 N7 O8
• SMILES: [Cu]123[N](CCc4[n]1cccc4)(CCc1[n]2cccc1)CC[N]3(CC[N]12[Cu](OCl(=O)(=O)=O)([n]3c(CC1)cccc3)[n]1c(CC2)cccc1)Cc1ccccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Dioxygen mediated oxo-transfer to an amine and oxidative N-dealkylation chemistry with a dinuclear copper complex
• Authors of publication: Zhang, Christiana Xin; Liang, Hong-Chang; Kim, Eun-il; Gan, Qing-Fen; Tyeklár, Zoltán; Karlin, Kenneth D.; Lam, Kin-Chung; Rheingold, Arnold L.; Kaderli, Susan; Zuberbühler, Andreas D.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 631
• a: 10.5816 ± 0.0002 Å
• b: 14.8247 ± 0.0002 Å
• c: 18.0045 ± 0.0002 Å
• α: 112.48 ± 0.0003°
• β: 97.2565 ± 0.0002°
• γ: 94.2666 ± 0.0002°
• Cell volume: 2565.54 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0528
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No