Information card for entry 7129147

Structure parameters

• Formula: C49 H90 N6 O8 S2
• Calculated formula: C49 H90 N6 O8 S2
• SMILES: S(=O)(=O)([O-])CNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCS(=O)(=O)[O-])cc2)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Di-anionic self-associating supramolecular amphiphiles (SSAs) as antimicrobial agents against MRSA and <i>Escherichia coli</i>.
• Authors of publication: White, Lisa J.; Boles, Jessica E.; Clifford, Melanie; Patenall, Bethany L.; Hilton, Kira H. L. F.; Ng, Kendrick K. L.; Ellaby, Rebecca J.; Hind, Charlotte K.; Mulvihill, Daniel P.; Hiscock, Jennifer R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• a: 12.33124 ± 0.00016 Å
• b: 31.7362 ± 0.0004 Å
• c: 13.62184 ± 0.00016 Å
• α: 90°
• β: 91.0137 ± 0.0011°
• γ: 90°
• Cell volume: 5330.03 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No