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Information card for entry 7129201
Preview
| Coordinates | 7129201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C79 H37 F60 N8 O4 |
|---|---|
| Calculated formula | C79 H37 F60 N8 O4 |
| Title of publication | Porphyrin-based colorimetric sensing of perfluorooctanoic acid as proof of concept for perfluoroalkyl substance detection. |
| Authors of publication | Taylor, Chloe M.; Ellingsen, Theo A.; Breadmore, Michael C.; Kilah, Nathan L. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| a | 13.92 ± 0.003 Å |
| b | 14.71 ± 0.003 Å |
| c | 22.5 ± 0.005 Å |
| α | 101.49 ± 0.03° |
| β | 106.91 ± 0.03° |
| γ | 96.71 ± 0.03° |
| Cell volume | 4243.9 ± 1.9 Å3 |
| Cell temperature | 100 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 | 0.0743 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270306 (current) | 2021-11-05 | cif/ Adding structures of 7129201 via cif-deposit CGI script. |
7129201.cif |
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Users of the data should acknowledge the original authors of the
structural data.