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Information card for entry 1555620
Preview
| Coordinates | 1555620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H10 O2 Se |
|---|---|
| Calculated formula | C16 H10 O2 Se |
| SMILES | C1(=CC(=O)c2c(C1=O)cccc2)[Se]c1ccccc1 |
| Title of publication | Rh-Catalyzed Reactions of 1,4-Benzoquinones with Electrophiles: C-H Iodination, Bromination, and Phenylselenation. |
| Authors of publication | Jardim, Guilherme A. M.; Bower, John F.; da Silva Júnior, Eufrânio N |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 18 |
| Pages of publication | 4454 - 4457 |
| a | 7.8829 ± 0.0002 Å |
| b | 8.6055 ± 0.0002 Å |
| c | 18.1935 ± 0.0004 Å |
| α | 90° |
| β | 96.7142 ± 0.0013° |
| γ | 90° |
| Cell volume | 1225.72 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0229 |
| Residual factor for significantly intense reflections | 0.0192 |
| Weighted residual factors for significantly intense reflections | 0.0495 |
| Weighted residual factors for all reflections included in the refinement | 0.0506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555620.cif |
| 238952 | 2019-11-24 | cif/ Adding structures of 1555620 via cif-deposit CGI script. |
1555620.cif |
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Users of the data should acknowledge the original authors of the
structural data.