Information card for entry 4035084

Structure parameters

• Formula: C17 H34 N2 S4
• Calculated formula: C17 H34 N2 S4
• SMILES: C1CSCCCSCCN2CCSCCCN1CCSCCC2
• Title of publication: Lone-Pair-Induced Topicity Observed in Macrobicyclic Tetra-thia Lactams and Cryptands: Synthesis, Spectral Identification, and Computational Assessment.
• Authors of publication: Walker, Tia L.; Taschner, Ian S.; Chandra M, Sharath; Taschner, Michael J.; Engle, James T.; Schrage, Briana R.; Ziegler, Christopher J.; Gao, Xinfeng; Wheeler, Steven E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10025 - 10036
• a: 26.509 ± 0.005 Å
• b: 10.6554 ± 0.0019 Å
• c: 14.59 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4121.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2039
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No