Information card for entry 7226469

Structure parameters

• Formula: C24 H47 N3 O5 S
• Calculated formula: C24 H47 N3 O5 S
• SMILES: S(=O)(=O)([O-])CNC(=O)Nc1ccccc1.O.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 9.33311 ± 0.00013 Å
• b: 18.8139 ± 0.0003 Å
• c: 15.7107 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2758.68 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No