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Information card for entry 4128116
Preview
| Coordinates | 4128116.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H66 N4 O2 S2 |
|---|---|
| Calculated formula | C66 H66 N4 O2 S2 |
| Title of publication | High Exciton Diffusion Coefficients in Fused Ring Electron Acceptor Films. |
| Authors of publication | Chandrabose, Sreelakshmi; Chen, Kai; Barker, Alex J.; Sutton, Joshua J.; Prasad, Shyamal K. K.; Zhu, Jingshuai; Zhou, Jiadong; Gordon, Keith C.; Xie, Zengqi; Zhan, Xiaowei; Hodgkiss, Justin M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 17 |
| Pages of publication | 6922 - 6929 |
| a | 11.7944 ± 0.0002 Å |
| b | 17.3479 ± 0.0003 Å |
| c | 25.4626 ± 0.0003 Å |
| α | 107.716 ± 0.001° |
| β | 94.056 ± 0.001° |
| γ | 107.82 ± 0.001° |
| Cell volume | 4646.92 ± 0.13 Å3 |
| Cell temperature | 99.9 ± 0.3 K |
| Ambient diffraction temperature | 99.9 ± 0.3 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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 |
|---|---|---|---|
| 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. |
4128116.cif |
| 221246 | 2019-11-03 | cif/ Adding structures of 4128116 via cif-deposit CGI script. |
4128116.cif |
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Users of the data should acknowledge the original authors of the
structural data.