Information card for entry 1567855

Structure parameters

• Formula: C28 H34 N6 O3
• Calculated formula: C28 H34 N6 O3
• SMILES: O=C(N(CCN(CCNC(=O)NCc1ccccc1)C(=O)Nc1ccccc1)CC)Nc1ccccc1
• 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: 5.9061 ± 0.0001 Å
• b: 28.6533 ± 0.0004 Å
• c: 15.5357 ± 0.0002 Å
• α: 90°
• β: 92.006 ± 0.001°
• γ: 90°
• Cell volume: 2627.48 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No