Information card for entry 1567844

Structure parameters

• Formula: C32 H36 F6 N6 O3
• Calculated formula: C31.9997 H35.9994 F6 N5.99985 O2.99995
• 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: 14.5061 ± 0.0003 Å
• b: 15.7206 ± 0.0004 Å
• c: 17.2781 ± 0.0004 Å
• α: 92.442 ± 0.001°
• β: 113.7 ± 0.001°
• γ: 112.853 ± 0.001°
• Cell volume: 3231.16 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0404
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No