Information card for entry 4032720

Structure parameters

• Formula: C28 H56 Cl N3 O4 S2
• Calculated formula: C28 H56 Cl N3 O4 S2
• SMILES: [Cl-].S(=O)(NC1=C(NS(=O)C(C)(C)C)C(=O)C1=O)C(C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: N-tert-Butyl Sulfinyl Squaramide Receptors for Anion Recognition through Assisted tert-Butyl C-H Hydrogen Bonding.
• Authors of publication: Li, Yao; Yang, Guo-Hui; Shen, Ye-Ye; Xue, Xiao-Song; Li, Xin; Cheng, Jin-Pei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 16
• Pages of publication: 8662 - 8667
• a: 12.353 ± 0.002 Å
• b: 17.154 ± 0.003 Å
• c: 16.604 ± 0.003 Å
• α: 90°
• β: 102.32 ± 0.002°
• γ: 90°
• Cell volume: 3437.4 ± 1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No