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Information card for entry 4519506
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| Coordinates | 4519506.cif |
|---|---|
| Structure factors | 4519506.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-(difluoromethoxy)-1,3-benzothiazol-2-amine |
|---|---|
| Formula | C8 H6 F2 N2 O S |
| Calculated formula | C8 H6 F2 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 | 8.1469 ± 0.0006 Å |
| b | 11.7184 ± 0.0008 Å |
| c | 18.8238 ± 0.0014 Å |
| α | 77.548 ± 0.004° |
| β | 85.249 ± 0.005° |
| γ | 89.677 ± 0.004° |
| Cell volume | 1748.6 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.1111 |
| Residual factor for significantly intense reflections | 0.0879 |
| Weighted residual factors for significantly intense reflections | 0.2555 |
| Weighted residual factors for all reflections included in the refinement | 0.2826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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 |
|---|---|---|---|
| 302015 (current) | 2025-09-04 | cif/ hkl/ Adding structures of 4519506 via cif-deposit CGI script. |
4519506.cif 4519506.hkl |
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