Information card for entry 4123861

Structure parameters

• Formula: C59 H87 B Cu2 F3 N9 O5 S
• Calculated formula: C59 H87 B Cu2 F3 N9 O5 S
• Title of publication: Proton-Induced, Reversible Interconversion of a μ-1,2-Peroxo and a μ-1,1-Hydroperoxo Dicopper(II) Complex.
• Authors of publication: Kindermann, Nicole; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8002 - 8005
• a: 10.997 ± 0.002 Å
• b: 11.726 ± 0.002 Å
• c: 24.103 ± 0.005 Å
• α: 100.01 ± 0.03°
• β: 92.79 ± 0.03°
• γ: 100.5 ± 0.03°
• Cell volume: 2999.2 ± 1.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No