Information card for entry 1567860

Structure parameters

• Formula: C42 H47.5 F6 N6 O5
• Calculated formula: C42 H47.5 F6 N6 O5
• 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: 9.9573 ± 0.0005 Å
• b: 19.5693 ± 0.0011 Å
• c: 20.9138 ± 0.0011 Å
• α: 84.902 ± 0.004°
• β: 89.962 ± 0.004°
• γ: 87.554 ± 0.004°
• Cell volume: 4055.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1602
• Residual factor for significantly intense reflections: 0.1231
• Weighted residual factors for significantly intense reflections: 0.3821
• Weighted residual factors for all reflections included in the refinement: 0.4043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.508
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No