Information card for entry 4033828

Structure parameters

• Formula: C17 H29 Cl N2 O2 S3
• Calculated formula: C17 H29 Cl N2 O2 S3
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCC[NH2+]CCSCCCSCC1.[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: 18.4619 ± 0.0012 Å
• b: 7.3383 ± 0.0005 Å
• c: 15.6731 ± 0.0009 Å
• α: 90°
• β: 93.296 ± 0.003°
• γ: 90°
• Cell volume: 2119.9 ± 0.2 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: 0.0559
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No