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Information card for entry 4128298
Preview
| Coordinates | 4128298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H12 F6 N2 O3 |
|---|---|
| Calculated formula | C24 H12 F6 N2 O3 |
| SMILES | c1(c2ccccc2ccc1C(=O)C(F)(F)F)N(=Nc1c2ccccc2ccc1C(=O)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 | 7.9032 ± 0.0008 Å |
| b | 8.8144 ± 0.001 Å |
| c | 14.88 ± 0.0016 Å |
| α | 93.28 ± 0.002° |
| β | 95.688 ± 0.002° |
| γ | 90.365 ± 0.002° |
| Cell volume | 1029.7 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
4128298.cif |
| 221420 | 2019-11-03 | cif/ Adding structures of 4128298 via cif-deposit CGI script. |
4128298.cif |
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Users of the data should acknowledge the original authors of the
structural data.