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Information card for entry 4128301
Preview
| Coordinates | 4128301.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H4 F3 N O3 |
|---|---|
| Calculated formula | C8 H4 F3 N O3 |
| SMILES | C12=CC(=O)C=CC1=NOC2(C(F)(F)F)O |
| Title of publication | Photochemistry of 2-Nitroarenes: 2-Nitrophenyl-α-trifluoromethyl Carbinols as Synthons for Fluoroorganics. |
| Authors of publication | Belligund, Kavita; Mathew, Thomas; Hunt, Jonathan R.; Nirmalchandar, Archith; Haiges, Ralf; Dawlaty, Jahan; Prakash, G. K. Surya |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 40 |
| Pages of publication | 15921 - 15931 |
| a | 6.4041 ± 0.0011 Å |
| b | 16.548 ± 0.003 Å |
| c | 8.082 ± 0.0014 Å |
| α | 90° |
| β | 105.719 ± 0.002° |
| γ | 90° |
| Cell volume | 824.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0472 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
4128301.cif |
| 221424 | 2019-11-03 | cif/ Adding structures of 4128301 via cif-deposit CGI script. |
4128301.cif |
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Users of the data should acknowledge the original authors of the
structural data.