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Information card for entry 7222171
Preview
| Coordinates | 7222171.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 N2 Se |
|---|---|
| Calculated formula | C12 H12 N2 Se |
| SMILES | [Se](c1ncccc1C)c1ncccc1C |
| Title of publication | A mechanistic study of the synthesis, single crystal X-ray data and anticarcinogenic potential of bis(2-pyridyl)selenides and -diselenides |
| Authors of publication | Dhau, Jaspreet S.; Singh, Avtar; Singh, Amritpal; Sharma, Neha; Brandão, Paula; Félix, Vítor; Singh, Baljinder; Sharma, Vishal |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 96 |
| Pages of publication | 78669 |
| a | 7.5073 ± 0.0003 Å |
| b | 19.2645 ± 0.0009 Å |
| c | 7.5241 ± 0.0004 Å |
| α | 90° |
| β | 92.684 ± 0.002° |
| γ | 90° |
| Cell volume | 1086.97 ± 0.09 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0583 |
| Weighted residual factors for all reflections included in the refinement | 0.064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222171.cif |
| 156724 | 2015-09-17 | cif/ Adding structures of 7222171 via cif-deposit CGI script. |
7222171.cif |
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Users of the data should acknowledge the original authors of the
structural data.