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Information card for entry 4038020
Preview
| Coordinates | 4038020.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H13 N |
|---|---|
| Calculated formula | C21 H13 N |
| SMILES | n1ccc(c2cc3c4c5c(cccc5ccc4c2)cc3)cc1 |
| Title of publication | Comparison Study of the Site-Effect on Regioisomeric Pyridyl-Pyrene Conjugates: Synthesis, Structures, and Photophysical Properties. |
| Authors of publication | Lu, Qing; Kole, Goutam Kumar; Friedrich, Alexandra; Müller-Buschbaum, Klaus; Liu, Zhiqiang; Yu, Xiaoqiang; Marder, Todd B. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 6 |
| Pages of publication | 4256 - 4266 |
| a | 13.194 ± 0.003 Å |
| b | 8.3516 ± 0.0017 Å |
| c | 13.506 ± 0.003 Å |
| α | 90° |
| β | 110.722 ± 0.013° |
| γ | 90° |
| Cell volume | 1392 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1033 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
4038020.cif |
| 250096 | 2020-04-04 | cif/ Updating files of 4038018, 4038019, 4038020, 4038021, 4038022, 4038023, 4038024, 4038025, 4038026, 4038027, 4038028, 4038029, 4038030, 4038031 Original log message: Adding full bibliography for 4038018--4038031.cif. |
4038020.cif |
| 248983 | 2020-03-05 | cif/ Adding structures of 4038018, 4038019, 4038020, 4038021, 4038022, 4038023, 4038024, 4038025, 4038026, 4038027, 4038028, 4038029, 4038030, 4038031 via cif-deposit CGI script. |
4038020.cif |
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Users of the data should acknowledge the original authors of the
structural data.