Information card for entry 4128007

Structure parameters

• Common name: Py4DMBCuOTf2
• Chemical name: Py4DMBCuOTf2
• Formula: C36 H34 Cu F6 N4 O10 S2
• Calculated formula: C36 H34 Cu F6 N4 O10 S2
• SMILES: [Cu]123(OS(=O)(=O)C(F)(F)F)[n]4ccccc4C(Oc4ccccc4OC(c4[n]2cccc4)c2[n]3cccc2)c2[n]1cccc2.S(=O)(=O)([O-])C(F)(F)F.O=C(C)C.O=C(C)C
• Title of publication: Dicopper μ-Oxo, μ-Nitrosyl Complex from the Activation of NO or Nitrite at a Dicopper Center.
• Authors of publication: Tao, Wenjie; Bower, Jamey K.; Moore, Curtis E.; Zhang, Shiyu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 26
• Pages of publication: 10159 - 10164
• a: 11.3128 ± 0.0007 Å
• b: 28.029 ± 0.002 Å
• c: 12.5915 ± 0.0009 Å
• α: 90°
• β: 92.095 ± 0.003°
• γ: 90°
• Cell volume: 3989.9 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0391
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No