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Information card for entry 7240985
Preview
| Coordinates | 7240985.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-amino-2,3,5,6-tetrafluorobenzoic acid |
|---|---|
| Formula | C7 H3 F4 N O2 |
| Calculated formula | C7 H3 F4 N O2 |
| SMILES | Fc1c(c(F)c(F)c(N)c1F)C(=O)O |
| Title of publication | Can solvated intermediates inform us about nucleation pathways? The case of β-pABA |
| Authors of publication | Cruz-Cabeza, A. J.; Taylor, E.; Sugden, I. J.; Bowskill, D. H.; Wright, S. E.; Abdullahi, H.; Tulegenov, D.; Sadiq, G.; Davey, R. J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 4.1957 ± 0.0002 Å |
| b | 14.9867 ± 0.0006 Å |
| c | 11.5145 ± 0.0005 Å |
| α | 90° |
| β | 97.566 ± 0.004° |
| γ | 90° |
| Cell volume | 717.72 ± 0.05 Å3 |
| Cell temperature | 100.12 ± 0.1 K |
| Ambient diffraction temperature | 100.12 ± 0.1 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 | 0.0332 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0871 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240985.cif |
| 254819 | 2020-08-05 | cif/ Adding structures of 7240977, 7240978, 7240979, 7240980, 7240981, 7240982, 7240983, 7240984, 7240985, 7240986, 7240987, 7240988, 7240989 via cif-deposit CGI script. |
7240985.cif |
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Users of the data should acknowledge the original authors of the
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