Information card for entry 7160872

Structure parameters

• Formula: C44 H97 Br N4 O12
• Calculated formula: C44 H97 Br N4 O12
• Title of publication: Dicarboxylate and dicarboxylic acid appended supramolecular self-associating amphiphiles as antimicrobial agents against high priority bacterial pathogens.
• Authors of publication: White, Lisa J.; Streather, Bree; Sutton, J. Mark; Rankin, Jennifer; Baker, Jennifer; Bennett, Charlotte; Wilson, Hollie B.; Hind, Charlotte K.; Hiscock, Jennifer R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• a: 19.3063 ± 0.0013 Å
• b: 16.6092 ± 0.0012 Å
• c: 33.619 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10780.3 ± 1.2 ų
• Cell temperature: 150 ± 0.5 K
• Ambient diffraction temperature: 150 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1419
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No