Information card for entry 1517287

Structure parameters

• Formula: C18 H18 Cl4 S2
• Calculated formula: C18 H18 Cl4 S2
• SMILES: S(Sc1c(cc(cc1CCl)C)CCl)c1c(cc(cc1CCl)C)CCl
• 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: 16.8843 ± 0.0016 Å
• b: 7.6695 ± 0.0004 Å
• c: 16.974 ± 0.002 Å
• α: 90°
• β: 115.956 ± 0.015°
• γ: 90°
• Cell volume: 1976.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No