Information card for entry 1517289

Structure parameters

• Formula: C25 H28 Cu2 F6 N4 O7 S3
• Calculated formula: C25 H28 Cu2 F6 N4 O7 S3
• SMILES: [Cu]123([OH][Cu]45([S]1c1c(cc(cc1C[N]5(Cc1[n]4cccc1)C)C)C[N]3(Cc1[n]2cccc1)C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: N2O reduction at a dissymmetric {Cu2S}-containing mixed-valent center
• Authors of publication: Esmieu, Charlène; Orio, Maylis; Torelli, Stéphane; Le Pape, Laurent; Pécaut, Jacques; Lebrun, Colette; Ménage, Stéphane
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4774
• a: 9.6497 ± 0.0005 Å
• b: 10.7181 ± 0.0005 Å
• c: 16.889 ± 0.0008 Å
• α: 73.733 ± 0.004°
• β: 86.706 ± 0.004°
• γ: 69.619 ± 0.004°
• Cell volume: 1570.31 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No