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Information card for entry 4514609
Preview
| Coordinates | 4514609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H19 F3 N2 O4 |
|---|---|
| Calculated formula | C17 H19 F3 N2 O4 |
| SMILES | [O-]C(=O)c1c(Nc2cc(C(F)(F)F)ccc2)cccc1.OCC([NH3+])CO |
| Title of publication | Supramolecular Gels Derived from Simple Organic Salts of Flufenamic Acid: Design, Synthesis, Structures, and Plausible Biomedical Application |
| Authors of publication | Parveen, Rumana; Jayamma, Bandi; Dastidar, Parthasarathi |
| Journal of publication | ACS Biomaterials Science & Engineering |
| Year of publication | 2019 |
| Journal volume | 5 |
| Journal issue | 5 |
| Pages of publication | 2180 |
| a | 6.55 ± 0.012 Å |
| b | 8.043 ± 0.015 Å |
| c | 16.75 ± 0.03 Å |
| α | 86.878 ± 0.018° |
| β | 89.257 ± 0.018° |
| γ | 87.524 ± 0.018° |
| Cell volume | 880 ± 3 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 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 | 0.108 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514609.cif |
| 219794 | 2019-10-28 | cif/ Adding structures of 4514609 via cif-deposit CGI script. |
4514609.cif |
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Users of the data should acknowledge the original authors of the
structural data.