Information card for entry 4115575

Structure parameters

• Formula: C18 H36 Cl2 Cu O10 S4
• Calculated formula: C18 H36 Cl2 Cu O10 S4
• Title of publication: Direct Evidence for a Geometrically Constrained "Entatic State" Effect on Copper(II/I) Electron-Transfer Kinetics As Manifested in Metastable Intermediates
• Authors of publication: Qiuyue Yu; Cynthia A. Salhi; Edna A. Ambundo; Mary Jane Heeg; L. A. Ochrymowycz; D. B. Rorabacher
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 5720 - 5729
• a: 10.8358 ± 0.0005 Å
• b: 14.8072 ± 0.0007 Å
• c: 17.2021 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2760 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections: 0.1779
• Weighted residual factors for significantly intense reflections: 0.1647
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No