Information card for entry 1567280

Structure parameters

• Formula: C30 H32.5 F1.5 N4 O5
• Calculated formula: C29 H30 N4 O4
• Title of publication: The rippled β-sheet layer configuration—a novel supramolecular architecture based on predictions by Pauling and Corey
• Authors of publication: Hazari, Amaruka; Sawaya, Michael R.; Vlahakis, Niko; Johnstone, Timothy C.; Boyer, David; Rodriguez, Jose; Eisenberg, David; Raskatov, Jevgenij A.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.5344 ± 0.0005 Å
• b: 23.7071 ± 0.0016 Å
• c: 24.8206 ± 0.0012 Å
• α: 90°
• β: 99.04 ± 0.005°
• γ: 90°
• Cell volume: 5540.6 ± 0.5 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100.15 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: 0.1426
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2327
• Weighted residual factors for all reflections included in the refinement: 0.2819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0297
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No