Information card for entry 4316599

Structure parameters

• Formula: C43 H19 B Cu F20 N3 S
• Calculated formula: C43 H19 B Cu F20 N3 S
• SMILES: [Cu]123[n]4ccccc4C[N]1(Cc1[n]2cccc1)c1c([S]3C)cccc1.[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: Sulfur Donor Atom Effects on Copper(I)/O2 Chemistry with Thioanisole Containing Tetradentate N3S Ligand Leading to μ-1,2-Peroxo-Dicopper(II) Species
• Authors of publication: Yunho Lee; Dong-Heon Lee; Ga Young Park; Heather R. Lucas; Amy A. Narducci Sarjeant; Matthew T. Kieber-Emmons; Michael A. Vance; Ashley E. Milligan; Edward I. Solomon; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8873 - 8885
• a: 15.354 ± 0.002 Å
• b: 15.2341 ± 0.0019 Å
• c: 17.663 ± 0.002 Å
• α: 90°
• β: 91.281 ± 0.011°
• γ: 90°
• Cell volume: 4130.4 ± 0.9 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No