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Information card for entry 7240286
Preview
| Coordinates | 7240286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H15 I N6 O |
|---|---|
| Calculated formula | C20 H15 I N6 O |
| SMILES | [I-].Oc1ccc(C2=Nn3c(nnc3c3ncccc3)c3[n+](C2)cccc3)cc1 |
| Title of publication | A practical strategy for construction and regulation of multi-functional triazepinium salts via highly efficient I2-catalyzed cyclization |
| Authors of publication | Liu, Lang; She, Mengyao; Zhang, Jun; Wang, Zhaohui; Liu, Hua; Tang, Mi; Liu, Ping; Zhang, Shengyong; Li, Jianli |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 10 |
| Pages of publication | 3111 - 3116 |
| a | 8.0435 ± 0.0006 Å |
| b | 11.5711 ± 0.001 Å |
| c | 27.338 ± 0.002 Å |
| α | 90° |
| β | 95.054 ± 0.005° |
| γ | 90° |
| Cell volume | 2534.5 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.1421 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.1699 |
| Weighted residual factors for all reflections included in the refinement | 0.1942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240286.cif |
| 257571 | 2020-10-06 | cif/ Updating files of 7240283, 7240284, 7240285, 7240286 Original log message: Adding full bibliography for 7240283--7240286.cif. |
7240286.cif |
| 252843 | 2020-06-05 | cif/ Updating files of 7240283, 7240284, 7240285, 7240286 Original log message: Adding full bibliography for 7240283--7240286.cif. |
7240286.cif |
| 250484 | 2020-04-08 | cif/ Adding structures of 7240283, 7240284, 7240285, 7240286 via cif-deposit CGI script. |
7240286.cif |
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Users of the data should acknowledge the original authors of the
structural data.