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Information card for entry 4519503
Preview
| Coordinates | 4519503.cif |
|---|---|
| Structure factors | 4519503.hkl |
| Original paper (by DOI) | HTML |
| Formula | C8 H6.61 F1.39 N2 O S |
|---|---|
| Calculated formula | C8 H6.608 F1.392 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 | 18.4448 ± 0.0004 Å |
| b | 7.9586 ± 0.0002 Å |
| c | 11.9812 ± 0.0003 Å |
| α | 90° |
| β | 102.43 ± 0.0009° |
| γ | 90° |
| Cell volume | 1717.55 ± 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 | 0.057 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1642 |
| Weighted residual factors for all reflections included in the refinement | 0.1693 |
| 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 | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302012 (current) | 2025-09-04 | cif/ hkl/ Adding structures of 4519503 via cif-deposit CGI script. |
4519503.cif 4519503.hkl |
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