Information card for entry 7158521

Structure parameters

• Formula: C112 H192 N12 O26 S4
• Calculated formula: C112 H192 N12 O26 S4
• Title of publication: Supramolecular self-associating amphiphiles: determination of molecular self-association properties and calculation of critical micelle concentration using a high-throughput, optical density based methodology
• Authors of publication: Rutkauskaite, Andzelika; White, Lisa J.; Hilton, Kira L. F.; Picci, Giacomo; Croucher, Lorraine; Caltagirone, Claudia; Hiscock, Jennifer R.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 22.1917 ± 0.0004 Å
• b: 11.30152 ± 0.00018 Å
• c: 24.5454 ± 0.0004 Å
• α: 90°
• β: 96.4591 ± 0.0015°
• γ: 90°
• Cell volume: 6116.91 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1785
• 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