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Information card for entry 4130092
Preview
| Coordinates | 4130092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H8 F3 N O2 |
|---|---|
| Calculated formula | C9 H8 F3 N O2 |
| SMILES | FC(F)(F)/C(=N/O)c1ccc(OC)cc1 |
| Title of publication | Mechanogeneration of Acid from Oxime Sulfonates. |
| Authors of publication | Nagamani, Chikkannagari; Liu, Huiying; Moore, Jeffrey S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 8 |
| Pages of publication | 2540 - 2543 |
| a | 24.3659 ± 0.0011 Å |
| b | 10.1608 ± 0.0005 Å |
| c | 7.6406 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1891.64 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.184 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130092.cif |
| 240668 | 2019-11-25 | cif/ Adding structures of 4130091, 4130092, 4130093 via cif-deposit CGI script. |
4130092.cif |
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Users of the data should acknowledge the original authors of the
structural data.