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Information card for entry 1551452
Preview
| Coordinates | 1551452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H16 S2 |
|---|---|
| Calculated formula | C26 H16 S2 |
| SMILES | c1ccc(s1)c1c2c(c(c3cccs3)c3c1cccc3)cc1ccccc1c2 |
| Title of publication | A transferable model for singlet-fission kinetics |
| Authors of publication | Shane R. Yost; Jiye Lee; Mark W. B. Wilson; Tony Wu; David P. McMahon; Rebecca R. Parkhurst; Nicholas J. Thompson; Daniel N. Congreve; Akshay Rao; Kerr Johnson; Matthew Y. Sfeir; Moungi G. Bawendi; Timothy M. Swager; Richard H. Friend; Marc A. Baldo; Troy Van Voorhis |
| Journal of publication | Nature Chemistry |
| Year of publication | 2014 |
| Journal volume | 6 |
| Pages of publication | 492 - 497 |
| a | 14.8532 ± 0.0014 Å |
| b | 17.3921 ± 0.0015 Å |
| c | 7.2295 ± 0.0007 Å |
| α | 90° |
| β | 90.676 ± 0.002° |
| γ | 90° |
| Cell volume | 1867.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0628 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1551452.cif |
| 216020 | 2019-06-17 | cif/ Adding structures of 1551452 via cif-deposit CGI script. |
1551452.cif |
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Users of the data should acknowledge the original authors of the
structural data.