Information card for entry 4115576

Structure parameters

• Formula: C18 H36 Cl2 Cu O10 S4
• Calculated formula: C18 H32 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: 20.0273 ± 0.0013 Å
• b: 6.996 ± 0.0004 Å
• c: 20.2965 ± 0.0013 Å
• α: 90°
• β: 101.536 ± 0.001°
• γ: 90°
• Cell volume: 2786.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections: 0.2492
• Weighted residual factors for significantly intense reflections: 0.207
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No