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Information card for entry 4123698
Preview
| Coordinates | 4123698.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H66 Si2 |
|---|---|
| Calculated formula | C50 H66 Si2 |
| Title of publication | Exciton delocalization drives rapid singlet fission in nanoparticles of acene derivatives. |
| Authors of publication | Pensack, Ryan D.; Tilley, Andrew J.; Parkin, Sean R.; Lee, Tia S.; Payne, Marcia M.; Gao, Dong; Jahnke, Ashlee A.; Oblinsky, Daniel G.; Li, Peng-Fei; Anthony, John E.; Seferos, Dwight S.; Scholes, Gregory D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 21 |
| Pages of publication | 6790 - 6803 |
| a | 11.7476 ± 0.0002 Å |
| b | 12.571 ± 0.0002 Å |
| c | 15.1412 ± 0.0003 Å |
| α | 90° |
| β | 105.977 ± 0.001° |
| γ | 90° |
| Cell volume | 2149.67 ± 0.07 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 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 | 0.117 |
| Residual factor for significantly intense reflections | 0.0809 |
| Weighted residual factors for significantly intense reflections | 0.1916 |
| Weighted residual factors for all reflections included in the refinement | 0.234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123698.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123698.cif |
| 138233 | 2015-06-05 | cif/ Updating files of 4123696, 4123697, 4123698 Original log message: Adding full bibliography for 4123696--4123698.cif. |
4123698.cif |
| 136995 | 2015-05-20 | cif/ Adding structures of 4123698 via cif-deposit CGI script. |
4123698.cif |
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Users of the data should acknowledge the original authors of the
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