Information card for entry 4321069

Structure parameters

• Formula: C13 H26 Cl2 Cu O9 S4
• Calculated formula: C13 H26 Cl2 Cu O9 S4
• SMILES: [Cu]123([S]4[C@@H]5CCC[C@@H]5[S]1CCC[S]2CC[S]3CCC4)[OH2].Cl(=O)(=O)(=O)[O-].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: 8.2607 ± 0.0002 Å
• b: 11.1482 ± 0.0003 Å
• c: 13.0981 ± 0.0003 Å
• α: 82.783 ± 0.001°
• β: 84.104 ± 0.001°
• γ: 78 ± 0.001°
• Cell volume: 1166.87 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.1047
• Goodness-of-fit parameter for all reflections: 0.923
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No