Information card for entry 1567854

Structure parameters

• Chemical name: 1,1'-(ethane-1,2-diyl)bis(1-(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-3-butylurea)
• Formula: C34 H42 F12 N8 O4
• Calculated formula: C34 H42 F12 N8 O4
• Title of publication: Supramolecular interactions between ethylene-bridged oligoureas: nanorings and chains formed by cooperative positive allostery
• Authors of publication: Tilly, David P.; Žabka, Matej; Vitorica-Yrzebal, Inigo; Sparkes, Hazel Anne; Pridmore, Natalie E.; Clayden, Jonathan
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 16.746 ± 0.0008 Å
• b: 15.9603 ± 0.0008 Å
• c: 22.0769 ± 0.001 Å
• α: 90°
• β: 95.262 ± 0.003°
• γ: 90°
• Cell volume: 5875.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.084
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No