Information card for entry 1567847

Structure parameters

• Chemical name: 1,1-bis(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-3-hexylurea
• Formula: C29 H32 F12 N6 O3
• Calculated formula: C29 H32 F12 N6 O3
• SMILES: FC(F)(F)c1cc(NC(=O)NCCN(C(=O)NCCCCCC)CCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)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: 10.953 ± 0.0003 Å
• b: 12.2425 ± 0.0003 Å
• c: 12.9211 ± 0.0003 Å
• α: 69.381 ± 0.001°
• β: 84.162 ± 0.002°
• γ: 85.716 ± 0.002°
• Cell volume: 1611.81 ± 0.07 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: 0.0624
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No