Information card for entry 4115579

Structure parameters

• Formula: C18 H32 Cl Cu O4 S4
• Calculated formula: C18 H32 Cl Cu O4 S4
• SMILES: [Cu]123[S]4[C@H]5CCCC[C@@H]5[S]1CCC[S]2C1CCCCC1[S]3CCC4.Cl(=O)(=O)(=O)[O-].[Cu]123[S]4[C@@H]5CCCC[C@H]5[S]1CCC[S]2C1CCCCC1[S]3CCC4.Cl(=O)(=O)(=O)[O-]
• 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: 10.916 ± 0.002 Å
• b: 15.602 ± 0.003 Å
• c: 13.66 ± 0.003 Å
• α: 90°
• β: 91.87 ± 0.03°
• γ: 90°
• Cell volume: 2325.2 ± 0.8 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: 0.0595
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No