Information card for entry 4033825

Structure parameters

• Formula: C24 H34 N2 O4 S4
• Calculated formula: C24 H34 N2 O4 S4
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCCN(CCSCCCSCC1)S(=O)(=O)c1ccc(C)cc1
• 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: 16.7399 ± 0.0007 Å
• b: 12.0024 ± 0.0005 Å
• c: 27.0312 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5431.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No