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Information card for entry 4038018
Preview
| Coordinates | 4038018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H13 N |
|---|---|
| Calculated formula | C21 H13 N |
| SMILES | c1cc2ccc3c(c4ccncc4)ccc4ccc(c1)c2c34 |
| 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 | 12.2331 ± 0.0003 Å |
| b | 8.2123 ± 0.0002 Å |
| c | 14.7327 ± 0.0003 Å |
| α | 90° |
| β | 105.743 ± 0.001° |
| γ | 90° |
| Cell volume | 1424.55 ± 0.06 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0691 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4038018.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. |
4038018.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. |
4038018.cif |
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Users of the data should acknowledge the original authors of the
structural data.