Information card for entry 1547365

Structure parameters

• Formula: C64 H96 N6 O10 S2
• Calculated formula: C64 H96 N6 O10 S2
• SMILES: S(=O)(=O)([O-])CNC(=O)Nc1cc2c(cc1)cc1c(c2)cccc1.S(=O)(=O)([O-])CNC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[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: 11.2916 ± 0.0013 Å
• b: 12.501 ± 0.0013 Å
• c: 23.9203 ± 0.0016 Å
• α: 88.359 ± 0.008°
• β: 86.588 ± 0.008°
• γ: 76.689 ± 0.01°
• Cell volume: 3279.6 ± 0.6 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2097
• Residual factor for significantly intense reflections: 0.1405
• Weighted residual factors for significantly intense reflections: 0.3336
• Weighted residual factors for all reflections included in the refinement: 0.3767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.46
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No