Information card for entry 1517288

Structure parameters

• Formula: C25 H29 Cu2 F6 N4 O7 S3
• Calculated formula: C25 H29 Cu2 F6 N4 O7 S3
• SMILES: [Cu]123([Cu]45([S]1c1c(cc(cc1C[N]4(Cc1[n]5cccc1)C)C)C[N]2(Cc1[n]3cccc1)C)OS(=O)(=O)C(F)(F)F)[OH2].S(=O)(=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: 9.8541 ± 0.0006 Å
• b: 11.4575 ± 0.0008 Å
• c: 15.9521 ± 0.0013 Å
• α: 93.504 ± 0.006°
• β: 98.701 ± 0.006°
• γ: 114.179 ± 0.007°
• Cell volume: 1608.9 ± 0.2 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: 0.0503
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No