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Information card for entry 4132444
Preview
| Coordinates | 4132444.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H19 F3 O10 |
|---|---|
| Calculated formula | C15 H19 F3 O10 |
| Title of publication | Trifluoromethyl Benzoate: A Versatile Trifluoromethoxylation Reagent. |
| Authors of publication | Zhou, Min; Ni, Chuanfa; Zeng, Yuwen; Hu, Jinbo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 22 |
| Pages of publication | 6801 - 6805 |
| a | 18.829 ± 0.0008 Å |
| b | 5.8347 ± 0.0003 Å |
| c | 18.4856 ± 0.0008 Å |
| α | 90° |
| β | 98.902 ± 0.002° |
| γ | 90° |
| Cell volume | 2006.39 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0779 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.2193 |
| Weighted residual factors for all reflections included in the refinement | 0.2338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4132444.cif |
| 242426 | 2019-11-26 | cif/ Adding structures of 4132444 via cif-deposit CGI script. |
4132444.cif |
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Users of the data should acknowledge the original authors of the
structural data.