Information card for entry 1567851

Structure parameters

• Chemical name: 1-(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-1-(2-(1-(2-(1-(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-3-(4-methoxyphenyl)ureido)ethyl)-3-(4-methoxyphenyl)ureido)ethyl)-3-(4-methoxyphenyl)urea
• Formula: C54 H56 F12 N12 O8
• Calculated formula: C54 H56 F12 N12 O8
• 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: 11.6563 ± 0.0007 Å
• b: 15.0421 ± 0.0008 Å
• c: 17.5808 ± 0.0009 Å
• α: 71.522 ± 0.005°
• β: 75.149 ± 0.005°
• γ: 81.278 ± 0.005°
• Cell volume: 2817.6 ± 0.3 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No