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Information card for entry 1548057
Preview
| Coordinates | 1548057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Perfluorooctanoic acid |
|---|---|
| Chemical name | pentadecafluorooctanoic acid |
| Formula | C8 H F15 O2 |
| Calculated formula | C8 H F15 O2 |
| SMILES | C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F |
| Title of publication | A rationally designed perfluorinated host for the extraction of PFOA from water utilising non-covalent interactions |
| Authors of publication | Omorodion, Harrison; Palenzuela, Miguel; Ruether, Manuel; Twamley, Brendan; Platts, James A.; Baker, Robert J. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 10 |
| Pages of publication | 7956 |
| a | 9.9639 ± 0.0017 Å |
| b | 10.7932 ± 0.0018 Å |
| c | 23.575 ± 0.004 Å |
| α | 96.641 ± 0.004° |
| β | 90.839 ± 0.004° |
| γ | 90.018 ± 0.004° |
| Cell volume | 2518 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1549 |
| Residual factor for significantly intense reflections | 0.0971 |
| Weighted residual factors for significantly intense reflections | 0.25 |
| Weighted residual factors for all reflections included in the refinement | 0.2831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548057.cif |
| 230199 | 2019-11-17 | cif/ Updating files of 1548057 Original log message: Adding full bibliography for 1548057.cif. |
1548057.cif |
| 203211 | 2017-11-15 | cif/ Adding structures of 1548057 via cif-deposit CGI script. |
1548057.cif |
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Users of the data should acknowledge the original authors of the
structural data.