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Information card for entry 1574891
Preview
| Coordinates | 1574891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51.2 H38 F8.4 N2 O3.6 P2.8 S3.2 |
|---|---|
| Calculated formula | C51.2 H38 F8.4 N2 O3.6 P2.8 S3.2 |
| Title of publication | Side-Chain Ionization Enables Ultrafast Intramolecular Singlet Fission in the Azaquinodimethane Skeleton |
| Authors of publication | Wu, Zixiang; Anderson, Christopher; Zhang, Teng-Shuo; Liu, Yi; Fu, Hongbing; Wang, Long |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 10.0108 ± 0.0004 Å |
| b | 10.7763 ± 0.0004 Å |
| c | 12.8755 ± 0.0005 Å |
| α | 65.86 ± 0.002° |
| β | 70.072 ± 0.002° |
| γ | 86.083 ± 0.002° |
| Cell volume | 1187.54 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300137 (current) | 2025-06-20 | cif/ Adding structures of 1574891, 1574892 via cif-deposit CGI script. |
1574891.cif |
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Users of the data should acknowledge the original authors of the
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