Information card for entry 1547366

Structure parameters

• Formula: C31 H48 N4 O4 S2
• Calculated formula: C31 H48 N4 O4 S2
• SMILES: S(=O)(=O)([O-])CNC(=O)Nc1c(c2sc3c(n2)cccc3)cccc1.[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: 13.8269 ± 0.0016 Å
• b: 14.5451 ± 0.0015 Å
• c: 16.5512 ± 0.0016 Å
• α: 90°
• β: 103.927 ± 0.011°
• γ: 90°
• Cell volume: 3230.8 ± 0.6 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No