Information card for entry 7129148

Structure parameters

• Formula: C48 H98.72 N6 O9.24 S2
• Calculated formula: C48 H98.504 N6 O9.252 S2
• 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: 9.725 ± 0.0003 Å
• b: 35.2054 ± 0.0013 Å
• c: 16.1782 ± 0.0006 Å
• α: 90°
• β: 91.294 ± 0.003°
• γ: 90°
• Cell volume: 5537.6 ± 0.3 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No