Information card for entry 4109663

Structure parameters

• Formula: C44 H22 B Br Cu F20 N4 O
• Calculated formula: C44 H22 B Br Cu F20 N4 O
• SMILES: [Cu]12(Br)[n]3ccccc3C[N]1(Cc1[n]2cccc1)Cc1nc(ccc1)COC.[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(I)/S8 Reversible Reactions Leading to an End-On Bound Dicopper(II) Disulfide Complex: Nucleophilic Reactivity and Analogies to Copper-Dioxygen Chemistry
• Authors of publication: Debabrata Maiti; Julia S. Woertink; Michael A. Vance; Ashley E. Milligan; Amy A. Narducci Sarjeant; Edward I. Solomon; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8882 - 8892
• a: 11.5209 ± 0.0012 Å
• b: 18.2716 ± 0.0018 Å
• c: 20.591 ± 0.002 Å
• α: 90°
• β: 98.764 ± 0.009°
• γ: 90°
• Cell volume: 4283.9 ± 0.7 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 8
• 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: 0.1185
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No