Information card for entry 1567856

Structure parameters

• Chemical name: 1,1'-((ethane-1,2-diylbis(((4-methoxyphenyl)carbamoyl)azanediyl))bis(ethane-2,1-diyl))bis(3-(3,5-bis(trifluoromethyl)phenyl)urea)
• Formula: C40 H38 F12 N8 O6
• Calculated formula: C40 H38 F12 N8 O6
• SMILES: c1c(cc(cc1NC(=O)NCCN(C(=O)Nc1ccc(OC)cc1)CCN(CCNC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)Nc1ccc(OC)cc1)C(F)(F)F)C(F)(F)F
• 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: 13.8062 ± 0.0004 Å
• b: 16.5341 ± 0.0005 Å
• c: 18.0269 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4115.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No