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Information card for entry 4033612
Preview
| Coordinates | 4033612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H17 N3 O |
|---|---|
| Calculated formula | C15 H17 N3 O |
| SMILES | n1ccccc1/C=C/c1cccc(n1)N(C)CCO |
| Title of publication | Fluorescent 2-(Pyridin-2-yl)vinyl Pyridine Dyes and Their Thermocontrolled Release. |
| Authors of publication | Witkowska, Agnieszka; Brzezinska, Jolanta; Pedzinski, Tomasz; Chmielewski, Marcin K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 21 |
| Pages of publication | 13447 - 13456 |
| a | 12.88 ± 0.003 Å |
| b | 16.51 ± 0.003 Å |
| c | 6.395 ± 0.0013 Å |
| α | 90° |
| β | 99.63 ± 0.03° |
| γ | 90° |
| Cell volume | 1340.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0459 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.89429 Å |
| Diffraction radiation type | synchrotron |
| 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. |
4033612.cif |
| 223223 | 2019-11-04 | cif/ Updating files of 4033612 Original log message: Adding full bibliography for 4033612.cif. |
4033612.cif |
| 219604 | 2019-10-28 | cif/ Adding structures of 4033612 via cif-deposit CGI script. |
4033612.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.