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Information card for entry 4128676
Preview
| Coordinates | 4128676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45.33 H46.67 |
|---|---|
| Calculated formula | C45.3333 H46.6667 |
| Title of publication | Dicyclopenta[4,3,2,1- ghi:4',3',2',1'- pqr]perylene: A Bowl-Shaped Fragment of Fullerene C<sub>70</sub> with Global Antiaromaticity. |
| Authors of publication | Zou, Ya; Zeng, Wangdong; Gopalakrishna, Tullimilli Y.; Han, Yi; Jiang, Qing; Wu, Jishan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 18 |
| Pages of publication | 7266 - 7270 |
| a | 21.6386 ± 0.0015 Å |
| b | 15.0626 ± 0.001 Å |
| c | 22.67 ± 0.0016 Å |
| α | 90° |
| β | 117.681 ± 0.003° |
| γ | 90° |
| Cell volume | 6543.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.876 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221757 (current) | 2019-11-03 | cif/ Adding structures of 4128676 via cif-deposit CGI script. |
4128676.cif |
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Users of the data should acknowledge the original authors of the
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