Information card for entry 1567848

Structure parameters

• Formula: C29 H32 Cl3 F3 N6 O3
• Calculated formula: C29 H32 Cl3 F3 N6 O3
• SMILES: ClC(Cl)Cl.FC(F)(F)c1ccc(NC(=O)NCCN(CCN(CC)C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
• 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: 11.9677 ± 0.0005 Å
• b: 20.0581 ± 0.0008 Å
• c: 14.2211 ± 0.0005 Å
• α: 90°
• β: 111.923 ± 0.002°
• γ: 90°
• Cell volume: 3166.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No