Information card for entry 1547368

Structure parameters

• Formula: C32 H50 N4 O4.5 S2
• Calculated formula: C32 H50 N4 O4.5 S2
• 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: 12.706 ± 0.003 Å
• b: 13.689 ± 0.004 Å
• c: 19.969 ± 0.004 Å
• α: 90°
• β: 107.12 ± 0.03°
• γ: 90°
• Cell volume: 3319.4 ± 1.5 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No