Information card for entry 4033823

Structure parameters

• Formula: C20 H44 Cl4 Cu2 N4 O12 S4
• Calculated formula: C20 H44 Cl4 Cu2 N4 O12 S4
• SMILES: C1CC[S]2CC[NH]3CCC[NH]4CC[S]1[Cu]234[Cl][Cu]123[NH]4CCC[NH]1CC[S]3CCC[S]2CC4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, Characterization, and Copper(II) Chelates of 1,11-Dithia-4,8-diazacyclotetradecane.
• Authors of publication: Taschner, Ian S.; Walker, Tia L.; DeHaan, Hunter S.; Schrage, Briana R.; Ziegler, Christopher J.; Taschner, Michael J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11091 - 11102
• a: 12.7943 ± 0.0012 Å
• b: 15.5553 ± 0.0013 Å
• c: 17.9512 ± 0.0017 Å
• α: 90°
• β: 104.141 ± 0.002°
• γ: 90°
• Cell volume: 3464.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0625
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No