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Information card for entry 1573686
Preview
| Coordinates | 1573686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C126 H160 K O6 |
|---|---|
| Calculated formula | C114 H132 K O6 |
| Title of publication | Stepwise reduction of an asymmetric π-expanded pyracylene towards the crystalline radical trianion |
| Authors of publication | Zhu, Yikun; Borstelmann, Jan; Neiß, Christian; Zheng, Wei; Görling, Andreas; Kivala, Milan; Petrukhina, Marina A. |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 26.623 ± 0.002 Å |
| b | 12.2818 ± 0.0009 Å |
| c | 36.081 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11797.7 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 36 |
| Hermann-Mauguin space group symbol | C m c 21 |
| Hall space group symbol | C 2c -2 |
| Residual factor for all reflections | 0.0732 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1843 |
| Weighted residual factors for all reflections included in the refinement | 0.1943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.41328 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297306 (current) | 2025-01-14 | cif/ Adding structures of 1573686, 1573687, 1573688 via cif-deposit CGI script. |
1573686.cif |
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Users of the data should acknowledge the original authors of the
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