Information card for entry 4121894

Structure parameters

• Formula: C92 H66 B2 Cu2 F40 N6 O4 S2
• Calculated formula: C92 H66 B2 Cu2 F40 N6 O4 S2
• SMILES: [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.c1[n]2c(c(c(OC)c1C)C)C[N]13Cc4c(c(c(c[n]4[Cu]23[S](CC)CC[N]23Cc4c(c(c(c[n]4[Cu]3([n]3c(C2)c(c(OC)c(c3)C)C)[S](CC1)CC)C)OC)C)C)OC)C.[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: Tuning of the Copper-Thioether Bond in Tetradentate N3S(thioether) Ligands; O-O Bond Reductive Cleavage via a [Cu(II)2(μ-1,2-peroxo)](2+)/[Cu(III)2(μ-oxo)2](2+) Equilibrium.
• Authors of publication: Kim, Sunghee; Ginsbach, Jake W.; Billah, A. Imtiaz; Siegler, Maxime A.; Moore, Cathy D.; Solomon, Edward I.; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 22
• Pages of publication: 8063
• a: 12.4411 ± 0.0003 Å
• b: 12.7513 ± 0.0003 Å
• c: 16.4894 ± 0.0004 Å
• α: 98.133 ± 0.0018°
• β: 102.843 ± 0.0019°
• γ: 112.2 ± 0.002°
• Cell volume: 2286.54 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No