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Information card for entry 4519504
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| Coordinates | 4519504.cif |
|---|---|
| Structure factors | 4519504.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine : 6-methoxy-1,3-benzothiazol-2-amine 0.55 : 0.45 |
|---|---|
| Formula | C8 H6.34 F1.66 N2 O S |
| Calculated formula | C8 H6.3365 F1.6635 N2 O S |
| Title of publication | ArOCF3, ArOCHF2, ArOCH2F, and ArOCH3: What the F Does to Control the Crystallization of Riluzole and Analogous Fluoromethyl Ethers |
| Authors of publication | Abdel Rahman Al Ahmad; Thierry Maris; James D. Wuest |
| Journal of publication | Crystal growth & Design |
| Year of publication | 2025 |
| Journal volume | 25 |
| Pages of publication | 6408 - 6420 |
| a | 11.3565 ± 0.0004 Å |
| b | 8.0773 ± 0.0003 Å |
| c | 38.0249 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3488 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302013 (current) | 2025-09-04 | cif/ hkl/ Adding structures of 4519504 via cif-deposit CGI script. |
4519504.cif 4519504.hkl |
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