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Information card for entry 1567847
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Coordinates | 1567847.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,1-bis(2-(3-(3,5-bis(trifluoromethyl)phenyl)ureido)ethyl)-3-hexylurea |
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Formula | C29 H32 F12 N6 O3 |
Calculated formula | C29 H32 F12 N6 O3 |
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 Å3 |
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 |
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The link is: https://www.crystallography.net/1567847.html
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Users of the data should acknowledge the original authors of the
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