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Information card for entry 1558093
Preview
| Coordinates | 1558093.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H44 N2 O4 |
|---|---|
| Calculated formula | C45 H44 N2 O4 |
| SMILES | O=C1N(C(=O)c2c3c4c(c5c6c7c(cc5)C(=O)N(C(=O)c7ccc6c4ccc13)C(CCCCCC)CCCCCC)cc2)Cc1cc(ccc1)C |
| Title of publication | Safeguarding long-lived excitons from excimer traps in H-aggregated dye-assemblies. |
| Authors of publication | Samanta, Samaresh; Ray, Subir Kumar; Deolka, Shubham; Saha, Sudipta; K R, Pradeep; Bhowal, Rohit; Ghosh, Nirmalya; Chaudhuri, Debangshu |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 22 |
| Pages of publication | 5710 - 5715 |
| a | 27.3782 ± 0.0016 Å |
| b | 16.4038 ± 0.0006 Å |
| c | 8.0743 ± 0.0004 Å |
| α | 90° |
| β | 96.106 ± 0.005° |
| γ | 90° |
| Cell volume | 3605.6 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.1536 |
| Residual factor for significantly intense reflections | 0.0831 |
| Weighted residual factors for significantly intense reflections | 0.2492 |
| Weighted residual factors for all reflections included in the refinement | 0.3254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558093.cif |
| 256039 | 2020-09-06 | cif/ Updating files of 1558093 Original log message: Adding full bibliography for 1558093.cif. |
1558093.cif |
| 253837 | 2020-07-06 | cif/ Updating files of 1558093 Original log message: Adding full bibliography for 1558093.cif. |
1558093.cif |
| 252266 | 2020-05-22 | cif/ Adding structures of 1558093 via cif-deposit CGI script. |
1558093.cif |
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Users of the data should acknowledge the original authors of the
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