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Information card for entry 4125747
Preview
| Coordinates | 4125747.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | hPhTDIc8 |
|---|---|
| Formula | C74 H62 N2 O4 |
| Calculated formula | C74 H62 N2 O4 |
| Title of publication | Direct Observation of a Charge-Transfer State Preceding High-Yield Singlet Fission in Terrylenediimide Thin Films. |
| Authors of publication | Margulies, Eric A.; Logsdon, Jenna L.; Miller, Claire E.; Ma, Lin; Simonoff, Ethan; Young, Ryan M.; Schatz, George C.; Wasielewski, Michael R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 2 |
| Pages of publication | 663 - 671 |
| a | 36.0857 ± 0.0014 Å |
| b | 4.8422 ± 0.0002 Å |
| c | 32.6994 ± 0.0012 Å |
| α | 90° |
| β | 111.586 ± 0.002° |
| γ | 90° |
| Cell volume | 5313 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.98 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1057 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1884 |
| Weighted residual factors for all reflections included in the refinement | 0.2165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193123 (current) | 2017-03-04 | cif/ Adding structures of 4125747 via cif-deposit CGI script. |
4125747.cif |
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