Information card for entry 4321071

Structure parameters

• Formula: C13 H24 Cl Cu O4 S4
• Calculated formula: C13 H24 Cl Cu O4 S4
• SMILES: [Cu]123[S]4[C@@H]5CCC[C@H]5[S]1CCC[S]2CC[S]3CCC4.Cl(=O)(=O)(=O)[O-]
• Title of publication: Effect of Conformational Constraints on Gated Electron-Transfer Kinetics. 3. Copper(II/I) Complexes with cis- and trans-Cyclopentanediyl-1,4,8,11-tetrathiacyclotetradecane1
• Authors of publication: Prabodha Wijetunge; Chandrika P. Kulatilleke; Luke T. Dressel; Mary Jane Heeg; L. A. Ochrymowycz; D. B. Rorabacher
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2897 - 2905
• a: 7.3387 ± 0.0009 Å
• b: 17.969 ± 0.002 Å
• c: 7.4432 ± 0.0009 Å
• α: 90°
• β: 97.814 ± 0.002°
• γ: 90°
• Cell volume: 972.4 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No