Information card for entry 4113394

Structure parameters

• Formula: C43 H29 B Cu F20 N5
• Calculated formula: C43 H29 B Cu F20 N5
• SMILES: [Cu]12[N](C)(CCc3[n]1ccc(N(C)C)c3)CCc1[n]2ccc(N(C)C)c1.[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: Tuning Copper-Dioxygen Reactivity and Exogenous Substrate Oxidations via Alterations in Ligand Electronics
• Authors of publication: Christiana Xin Zhang; Hong-Chang Liang; Eun-il Kim; Jason Shearer; Matthew E. Helton; Eunsuk Kim; Susan Kaderli; Christopher D. Incarvito; Andreas D. Zuberbühler; Arnold L. Rheingold; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 634 - 635
• a: 12.4161 ± 0.0002 Å
• b: 14.4522 ± 0.0002 Å
• c: 14.4784 ± 0.0002 Å
• α: 112.733 ± 0.001°
• β: 109.719 ± 0.001°
• γ: 101.041 ± 0.001°
• Cell volume: 2094.91 ± 0.06 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: 0.0828
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No