Information card for entry 7132643

Structure parameters

• Formula: C35 H73 N O4 S3
• Calculated formula: C35 H73 N O4 S3
• SMILES: S(=O)(=O)([O-])CCCCCCCCCCCCCCCC.[NH3+]CCSC(=O)SCCCCCCCCCCCCCCCC
• Title of publication: Alkyl-templated cocrystallization of long-chain 1-bromoalkanes by lipid-like ionic liquids.
• Authors of publication: Musozoda, Muhammadiqboli; Muller, 2nd, Joseph E; Anderson, Grace I.; Boucher, Mairead; Zeller, Matthias; Raymond, Casey C.; Hillesheim, Patrick C.; Mirjafari, Arsalan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 13
• Pages of publication: 1723 - 1726
• a: 5.0644 ± 0.0002 Å
• b: 7.3853 ± 0.0003 Å
• c: 51.831 ± 0.002 Å
• α: 90°
• β: 90.179 ± 0.002°
• γ: 90°
• Cell volume: 1938.58 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No