Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4519502
Preview
| Coordinates | 4519502.cif |
|---|---|
| Structure factors | 4519502.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-methoxy-1,3-benzothiazol-2-amine : 6-(difluoromethoxy)-1,3-benzothiazol-2-amine 0.56:0.44 |
|---|---|
| Formula | C8 H7.12 F0.88 N2 O S |
| Calculated formula | C8 H7.12 F0.88 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 | 18.3651 ± 0.0011 Å |
| b | 4.0703 ± 0.0002 Å |
| c | 11.4599 ± 0.0006 Å |
| α | 90° |
| β | 93.014 ± 0.003° |
| γ | 90° |
| Cell volume | 855.46 ± 0.08 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 | 0.0667 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1794 |
| Weighted residual factors for all reflections included in the refinement | 0.1853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| 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 |
|---|---|---|---|
| 302011 (current) | 2025-09-04 | cif/ hkl/ Adding structures of 4519502 via cif-deposit CGI script. |
4519502.cif 4519502.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.