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Information card for entry 4133097
Preview
| Coordinates | 4133097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H28 N2 O3 |
|---|---|
| Calculated formula | C31 H28 N2 O3 |
| SMILES | O=C(NCc1ccc(cc1)C(=O)c1ccc(cc1)C)NCc1ccc(cc1)C(=O)c1ccc(cc1)C |
| Title of publication | Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs through Supramolecular Assembly. |
| Authors of publication | DeHaven, Baillie A.; Goodlett, Dustin W.; Sindt, Ammon J.; Noll, Niklas; De Vetta, Martina; Smith, Mark D.; Martin, Corey R.; González, Leticia; Shimizu, Linda S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 40 |
| Pages of publication | 13064 - 13070 |
| a | 6.0098 ± 0.0003 Å |
| b | 7.2615 ± 0.0003 Å |
| c | 27.0654 ± 0.0011 Å |
| α | 93.947 ± 0.001° |
| β | 90.405 ± 0.001° |
| γ | 91.11 ± 0.001° |
| Cell volume | 1178.07 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0868 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133097.cif |
| 242941 | 2019-11-26 | cif/ Adding structures of 4133097 via cif-deposit CGI script. |
4133097.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.