Information card for entry 1547367

Structure parameters

• Formula: C28 H49 N3 O5 S
• Calculated formula: C28 H49 N3 O5 S
• SMILES: S(=O)(=O)([O-])CNC(=O)Nc1c2ccccc2ccc1.O.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Towards quantifying the role of hydrogen bonding within amphiphile self-association and resultant aggregate formation
• Authors of publication: White, L. J.; Wells, N. J.; Blackholly, L. R.; Shepherd, H. J.; Wilson, B.; Bustone, G. P.; Runacres, T. J.; Hiscock, J. R.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 13.1121 ± 0.0018 Å
• b: 16.3159 ± 0.0014 Å
• c: 13.6871 ± 0.0016 Å
• α: 90°
• β: 90.027 ± 0.011°
• γ: 90°
• Cell volume: 2928.2 ± 0.6 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No