Information card for entry 4129226

Structure parameters

• Formula: C82 H48 B2 Cu2 F40 N6 O6
• Calculated formula: C82 H48 B2 Cu2 F40 N6 O6
• SMILES: [B-](c1c(F)c(F)c(F)c(c1F)F)(c1c(c(F)c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(F)c(F)c(F)c1F.c1cc(cc2[n]1[Cu]13([n]4c(cc(OC)cc4)CC[N]1(CC2)C)[OH][Cu]12([n]4ccc(cc4CC[N]1(C)CCc1[n]2ccc(OC)c1)OC)[OH]3)OC.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Substrate oxidation by copper-dioxygen adducts: mechanistic considerations.
• Authors of publication: Shearer, Jason; Zhang, Christiana Xin; Zakharov, Lev N.; Rheingold, Arnold L.; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 15
• Pages of publication: 5469 - 5483
• a: 11.0861 ± 0.0005 Å
• b: 12.1285 ± 0.0005 Å
• c: 16.1999 ± 0.0007 Å
• α: 68.696 ± 0.001°
• β: 81.587 ± 0.001°
• γ: 88.82 ± 0.001°
• Cell volume: 2006.27 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No