Information card for entry 1569181
| Formula |
C84 H80 O4 |
| Calculated formula |
C84 H80 O4 |
| Title of publication |
From closed-shell edge-extended kekulenes to open-shell carbonylated cycloarene diradicaloid. |
| Authors of publication |
Chang, Dongdong; Zhu, Jiangyu; Sun, Yutao; Chi, Kai; Qiao, Yanjun; Wang, Teng; Zhao, Yan; Liu, Yunqi; Lu, Xuefeng |
| Journal of publication |
Chemical science |
| Year of publication |
2023 |
| Journal volume |
14 |
| Journal issue |
22 |
| Pages of publication |
6087 - 6094 |
| a |
8.553 ± 0.002 Å |
| b |
11.731 ± 0.003 Å |
| c |
15.988 ± 0.006 Å |
| α |
94.57 ± 0.02° |
| β |
104.856 ± 0.01° |
| γ |
96.38 ± 0.013° |
| Cell volume |
1531.1 ± 0.8 Å3 |
| Cell temperature |
173 ± 2 K |
| Ambient diffraction temperature |
173 ± 2 K |
| Number of distinct elements |
3 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0748 |
| Residual factor for significantly intense reflections |
0.0501 |
| Weighted residual factors for significantly intense reflections |
0.1345 |
| Weighted residual factors for all reflections included in the refinement |
0.1509 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.048 |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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https://www.crystallography.net/1569181.html
