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Information card for entry 1567856
Preview
Coordinates | 1567856.cif |
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Original paper (by DOI) | HTML |
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) |
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Formula | C40 H38 F12 N8 O6 |
Calculated formula | C40 H38 F12 N8 O6 |
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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
278782 (current) | 2022-10-26 | cif/ Adding structures of 1567841, 1567842, 1567843, 1567844, 1567845, 1567846, 1567847, 1567848, 1567849, 1567850, 1567851, 1567852, 1567853, 1567854, 1567855, 1567856, 1567857, 1567858, 1567859, 1567860 via cif-deposit CGI script. |
1567856.cif |
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Users of the data should acknowledge the original authors of the
structural data.