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Information card for entry 1519716
Preview
| Coordinates | 1519716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H36 N O4 |
|---|---|
| Calculated formula | C54 H36 N O4 |
| SMILES | O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(Oc2ccc(cc2)c2ccccc2)cccc1)c1ccccc1.c1ccccc1 |
| Title of publication | How important are dispersion interactions to the strength of aromatic stacking interactions in solution? |
| Authors of publication | Hwang, Jungwun; Dial, Brent E.; Li, Ping; Kozik, Michael E.; Smith, Mark D.; Shimizu, Ken D. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 4358 |
| a | 9.7344 ± 0.0015 Å |
| b | 12.477 ± 0.002 Å |
| c | 16.268 ± 0.003 Å |
| α | 91.644 ± 0.003° |
| β | 99.097 ± 0.003° |
| γ | 94.093 ± 0.003° |
| Cell volume | 1944.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0503 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519716.cif |
| 143352 | 2015-07-10 | cif/ Updating files of 1519714, 1519715, 1519716 Original log message: Adding full bibliography for 1519714--1519716.cif. |
1519716.cif |
| 136930 | 2015-05-19 | cif/ Adding structures of 1519714, 1519715, 1519716 via cif-deposit CGI script. |
1519716.cif |
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Users of the data should acknowledge the original authors of the
structural data.