Information card for entry 4121892

Structure parameters

• Formula: C28 H39 Cl2 Cu N3 O11 S
• Calculated formula: C28 H39 Cl2 Cu N3 O11 S
• 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: 11.0119 ± 0.0002 Å
• b: 26.6898 ± 0.0006 Å
• c: 11.0783 ± 0.0002 Å
• α: 90°
• β: 93.1668 ± 0.0019°
• γ: 90°
• Cell volume: 3251 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0436
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No