Information card for entry 7226470

Structure parameters

• Formula: C48 H90 N8 O13 S2
• Calculated formula: C48 H90 N8 O13 S2
• Title of publication: ‘Frustrated’ hydrogen bond mediated amphiphile self-assembly ‒ a solid state study
• Authors of publication: Blackholly, Laura R.; Shepherd, Helena J.; Hiscock, Jennifer R.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 7021
• a: 19.1853 ± 0.0005 Å
• b: 16.9662 ± 0.0004 Å
• c: 19.0342 ± 0.0005 Å
• α: 90°
• β: 109.85 ± 0.003°
• γ: 90°
• Cell volume: 5827.5 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.2406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No