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Information card for entry 7128115
Preview
| Coordinates | 7128115.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C90 H72 O12 |
|---|---|
| Calculated formula | C90 H72 O12 |
| Title of publication | A cylinder-shaped macrocycle formed <i>via</i> Friedel-Crafts reaction. |
| Authors of publication | Zhu, Dingsheng; Fang, Shuai; Tong, Lu; Lei, Ye; Wu, Guangcheng; Chudhary, Tayba; Li, Hao |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 36 |
| Pages of publication | 4440 - 4443 |
| a | 11.934 ± 0.008 Å |
| b | 12.68 ± 0.008 Å |
| c | 15.587 ± 0.011 Å |
| α | 83.19 ± 0.02° |
| β | 70.854 ± 0.015° |
| γ | 69.918 ± 0.019° |
| Cell volume | 2093 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 172.99 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 | 0.2391 |
| Residual factor for significantly intense reflections | 0.1412 |
| Weighted residual factors for significantly intense reflections | 0.3542 |
| Weighted residual factors for all reflections included in the refinement | 0.4399 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7128115.cif |
| 265892 | 2021-06-05 | cif/ Updating files of 7128115 Original log message: Adding full bibliography for 7128115.cif. |
7128115.cif |
| 263467 | 2021-03-31 | cif/ Adding structures of 7128115 via cif-deposit CGI script. |
7128115.cif |
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Users of the data should acknowledge the original authors of the
structural data.