Information card for entry 7226475

Structure parameters

• Formula: C9 H10 F3 N2 Na O5 S
• Calculated formula: C9 H10 F3 N2 Na O5 S
• SMILES: C(S(=O)(=O)[O-])NC(=O)Nc1ccc(C(F)(F)F)cc1.[Na+].O
• 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: 4.8741 ± 0.0003 Å
• b: 6.3672 ± 0.0004 Å
• c: 40.456 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1255.53 ± 0.14 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No