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Information card for entry 4124281
Preview
| Coordinates | 4124281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H5 F2 N O2 S |
|---|---|
| Calculated formula | C9 H5 F2 N O2 S |
| SMILES | S(N1C(=O)c2c(C1=O)cccc2)C(F)F |
| Title of publication | N-Difluoromethylthiophthalimide: A Shelf-Stable, Electrophilic Reagent for Difluoromethylthiolation. |
| Authors of publication | Zhu, Dianhu; Gu, Yang; Lu, Long; Shen, Qilong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Pages of publication | 150818092125007 |
| a | 8.806 ± 0.0013 Å |
| b | 7.9706 ± 0.0012 Å |
| c | 13.1908 ± 0.0018 Å |
| α | 90° |
| β | 91.445 ± 0.003° |
| γ | 90° |
| Cell volume | 925.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124281.cif |
| 153526 | 2015-08-20 | cif/ Adding structures of 4124281 via cif-deposit CGI script. |
4124281.cif |
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Users of the data should acknowledge the original authors of the
structural data.