Information card for entry 7226472

Structure parameters

• Formula: C26 H48 F3 N3 O4 S2.5
• Calculated formula: C52 H96 F6 N6 O8 S5
• 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: 12.3465 ± 0.0007 Å
• b: 13.2148 ± 0.0009 Å
• c: 20.8662 ± 0.001 Å
• α: 78.866 ± 0.005°
• β: 76.851 ± 0.004°
• γ: 82.631 ± 0.005°
• Cell volume: 3240.1 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1386
• 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