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Information card for entry 4519505
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| Coordinates | 4519505.cif |
|---|---|
| Structure factors | 4519505.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-(fluoromethoxy)-1,3-benzothiazol-2-amine : 6-(difluoromethoxy)-1,3-benzothiazol-2-amine 0.62 : 0.38 |
|---|---|
| Formula | C8 H6.61 F1.39 N2 O S |
| Calculated formula | C8 H6.612 F1.388 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 | 18.3022 ± 0.0007 Å |
| b | 4.0961 ± 0.0002 Å |
| c | 11.4591 ± 0.0005 Å |
| α | 90° |
| β | 93.236 ± 0.003° |
| γ | 90° |
| Cell volume | 857.69 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1786 |
| Weighted residual factors for all reflections included in the refinement | 0.192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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 |
|---|---|---|---|
| 302014 (current) | 2025-09-04 | cif/ hkl/ Adding structures of 4519505 via cif-deposit CGI script. |
4519505.cif 4519505.hkl |
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