Information card for entry 1569182
| Formula |
C100 H84 Cl6 O6 |
| Calculated formula |
C100 H84 Cl6 O6 |
| 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 |
10.2129 ± 0.0003 Å |
| b |
14.2075 ± 0.0004 Å |
| c |
16.4062 ± 0.0004 Å |
| α |
64.469 ± 0.002° |
| β |
74.622 ± 0.002° |
| γ |
69.798 ± 0.002° |
| Cell volume |
1996.82 ± 0.1 Å3 |
| Cell temperature |
173 ± 2 K |
| Ambient diffraction temperature |
173 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1188 |
| Residual factor for significantly intense reflections |
0.0742 |
| Weighted residual factors for significantly intense reflections |
0.2098 |
| Weighted residual factors for all reflections included in the refinement |
0.2472 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.026 |
| Diffraction radiation wavelength |
1.54178 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/1569182.html
