Information card for entry 4109463

Structure parameters

• Formula: C43 H21 B Cl Cu F20 N5
• Calculated formula: C43 H21 B Cl Cu F20 N5
• SMILES: [Cu]123(Cl)[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c(NC)ccc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Copper(II)-Hydroperoxo Complex Induced Oxidative N-Dealkylation Chemistry
• Authors of publication: Debabrata Maiti; Amy A. Narducci Sarjeant; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6720 - 6721
• a: 11.4124 ± 0.0002 Å
• b: 18.2874 ± 0.0003 Å
• c: 20.1532 ± 0.0003 Å
• α: 90°
• β: 97.804 ± 0.001°
• γ: 90°
• Cell volume: 4167.08 ± 0.12 ų
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No