Information card for entry 1517286

Structure parameters

• Formula: C19 H26 O5 S2
• Calculated formula: C19 H26 O5 S2
• SMILES: S(c1c(cc(cc1CO)C)CO)Sc1c(cc(cc1CO)C)CO.OC
• 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: 8.5289 ± 0.0005 Å
• b: 10.9789 ± 0.0007 Å
• c: 11.4493 ± 0.0007 Å
• α: 87.759 ± 0.005°
• β: 72.017 ± 0.005°
• γ: 78.159 ± 0.005°
• Cell volume: 997.68 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No