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Information card for entry 4034616
Preview
| Coordinates | 4034616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H7 I N2 |
|---|---|
| Calculated formula | C9 H7 I N2 |
| SMILES | c1(ccc(c2cccnc12)I)N |
| Title of publication | Halogen Bond-Assisted Electron-Catalyzed Atom Economic Iodination of Heteroarenes at Room Temperature. |
| Authors of publication | Kazi, Imran; Guha, Somraj; Sekar, Govindasamy |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 6642 - 6654 |
| a | 11.9093 ± 0.0004 Å |
| b | 4.2046 ± 0.0001 Å |
| c | 17.3663 ± 0.0006 Å |
| α | 90° |
| β | 92.247 ± 0.002° |
| γ | 90° |
| Cell volume | 868.93 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0245 |
| Residual factor for significantly intense reflections | 0.0202 |
| Weighted residual factors for significantly intense reflections | 0.0423 |
| Weighted residual factors for all reflections included in the refinement | 0.0442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034616.cif |
| 223094 | 2019-11-04 | cif/ Adding structures of 4034616 via cif-deposit CGI script. |
4034616.cif |
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Users of the data should acknowledge the original authors of the
structural data.