Information card for entry 1567853

Structure parameters

• Chemical name: 1-(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-3-hexyl-1-(2-(3-hexylureido)ethyl)urea
• Formula: C27 H42 F6 N6 O3
• Calculated formula: C27 H42 F6 N6 O3
• 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: 10.2341 ± 0.0013 Å
• b: 13.105 ± 0.0013 Å
• c: 24.026 ± 0.003 Å
• α: 104.669 ± 0.009°
• β: 93.989 ± 0.01°
• γ: 99.942 ± 0.01°
• Cell volume: 3048.7 ± 0.6 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 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: 0.153
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No