Information card for entry 7226468

Structure parameters

• Formula: C25 H47 N3 O5 S
• Calculated formula: C25 H47 N3 O5 S
• 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: 10.852 ± 0.0003 Å
• b: 14.2506 ± 0.0006 Å
• c: 19.6911 ± 0.0008 Å
• α: 96.202 ± 0.003°
• β: 103.112 ± 0.003°
• γ: 94.223 ± 0.003°
• Cell volume: 2933.2 ± 0.2 ų
• Cell temperature: 300 ± 1 K
• Ambient diffraction temperature: 300 ± 2 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: 0.0789
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No