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Information card for entry 4519497
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| Coordinates | 4519497.cif |
|---|---|
| Structure factors | 4519497.hkl |
| Original paper (by DOI) | HTML |
| Common name | Riluzole |
|---|---|
| Chemical name | 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine |
| Formula | C8 H5 F3 N2 O S |
| Calculated formula | C8 H5 F3 N2 O S |
| SMILES | s1c(N)nc2c1cc(OC(F)(F)F)cc2 |
| Title of publication | Hiding in Plain Sight: Polymorphs of Riluzole |
| Authors of publication | Rahman Al Ahmad, Abdel; Maris, Thierry; Wuest, James D. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2025 |
| Journal volume | 25 |
| Pages of publication | 3029 - 3036 |
| a | 8.2283 ± 0.0009 Å |
| b | 11.9364 ± 0.0012 Å |
| c | 20.077 ± 0.002 Å |
| α | 78.167 ± 0.006° |
| β | 85.378 ± 0.006° |
| γ | 89.544 ± 0.007° |
| Cell volume | 1923.6 ± 0.3 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1519 |
| Residual factor for significantly intense reflections | 0.0762 |
| Weighted residual factors for significantly intense reflections | 0.2154 |
| Weighted residual factors for all reflections included in the refinement | 0.2687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299742 (current) | 2025-05-20 | cif/ hkl/ Adding structures of 4519497 via cif-deposit CGI script. |
4519497.cif 4519497.hkl |
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