Information card for entry 7226476

Structure parameters

• Formula: C14 H14 F3 N3 O4 S
• Calculated formula: C14 H14 F3 N3 O4 S
• SMILES: S(=O)(=O)([O-])CNC(=O)Nc1ccc(cc1)C(F)(F)F.[nH+]1ccccc1
• 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: 9.1526 ± 0.0003 Å
• b: 12.9487 ± 0.0005 Å
• c: 13.3592 ± 0.0006 Å
• α: 93.444 ± 0.004°
• β: 97.949 ± 0.003°
• γ: 92.527 ± 0.003°
• Cell volume: 1563.01 ± 0.11 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: 0.0441
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No