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Information card for entry 1567857
Preview
Coordinates | 1567857.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H22 F6 N4 O2 |
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Calculated formula | C17 H22 F6 N4 O2 |
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 | 11.6426 ± 0.0004 Å |
b | 11.0107 ± 0.0004 Å |
c | 16.803 ± 0.0005 Å |
α | 90° |
β | 108.437 ± 0.003° |
γ | 90° |
Cell volume | 2043.47 ± 0.12 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0606 |
Residual factor for significantly intense reflections | 0.0509 |
Weighted residual factors for significantly intense reflections | 0.13 |
Weighted residual factors for all reflections included in the refinement | 0.1367 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
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. |
1567857.cif |
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Users of the data should acknowledge the original authors of the
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