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Information card for entry 7225478
Preview
| Coordinates | 7225478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5l |
|---|---|
| Chemical name | 3-(4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl)-2H-chromen-2-one |
| Formula | C16 H10 N4 O2 |
| Calculated formula | C16 H10 N4 O2 |
| SMILES | o1c(=O)c(n2nnc(c2)c2ncccc2)cc2ccccc12 |
| Title of publication | Engineering organic semiconducting solids. Multicomponent access to crystalline 3-(4-aryl-1,2,3-triazolyl)coumarins |
| Authors of publication | de la Cerda-Pedro, J. E.; Arcos-Ramos, R.; Maldonado-Domínguez, M.; Rojas-Lima, S.; Romero-Ávila, M.; Carreón-Castro, M. P.; Santillan, R.; Farfán, N.; López-Ruiz, H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 29 |
| Pages of publication | 5562 |
| a | 7.3822 ± 0.0002 Å |
| b | 7.6039 ± 0.0003 Å |
| c | 23.245 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1304.82 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0653 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7225478.cif |
| 185262 | 2016-08-07 | cif/ Updating files of 7225471, 7225472, 7225473, 7225474, 7225475, 7225476, 7225477, 7225478 Original log message: Adding full bibliography for 7225471--7225478.cif. |
7225478.cif |
| 183374 | 2016-06-11 | cif/ Adding structures of 7225471, 7225472, 7225473, 7225474, 7225475, 7225476, 7225477, 7225478 via cif-deposit CGI script. |
7225478.cif |
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Users of the data should acknowledge the original authors of the
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