Information card for entry 4123468

Structure parameters

• Formula: C26 H37 Cl2 Cu N5 O9 S
• Calculated formula: C26 H37 Cl2 Cu N5 O9 S
• Title of publication: A N3S(thioether)-Ligated Cu(II)-Superoxo with Enhanced Reactivity.
• Authors of publication: Kim, Sunghee; Lee, Jung Yoon; Cowley, Ryan E.; Ginsbach, Jake W.; Siegler, Maxime A.; Solomon, Edward I.; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 8
• Pages of publication: 2796 - 2799
• a: 15.0863 ± 0.0002 Å
• b: 11.06407 ± 0.00018 Å
• c: 19.2816 ± 0.0003 Å
• α: 90°
• β: 99.6221 ± 0.0014°
• γ: 90°
• Cell volume: 3173.13 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No