Information card for entry 4033830

Structure parameters

• Formula: C21 H28 Cl2 N2 O4 S2
• Calculated formula: C21 H28 Cl2 N2 O4 S2
• SMILES: C(CN(CCCN(CCCl)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1)Cl
• 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: 5.296 ± 0.002 Å
• b: 22.476 ± 0.014 Å
• c: 19.7 ± 0.02 Å
• α: 90°
• β: 92.09 ± 0.03°
• γ: 90°
• Cell volume: 2343 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No