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Information card for entry 1559829
Preview
| Coordinates | 1559829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H18 N4 |
|---|---|
| Calculated formula | C28 H18 N4 |
| SMILES | c1nc2ccccc2n1c1cc2cc3c(cc(n4cnc5ccccc45)cc3)cc2cc1 |
| Title of publication | Supramolecular-induced regiocontrol over the photochemical [4 + 4] cyclodimerization of NHC- or azole-substituted anthracenes. |
| Authors of publication | Bai, Sha; Ma, Li-Li; Yang, Tao; Wang, Fang; Wang, Li-Feng; Hahn, F. Ekkehardt; Wang, Yao-Yu; Han, Ying-Feng |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 2165 - 2171 |
| a | 6.4661 ± 0.0011 Å |
| b | 8.1703 ± 0.0013 Å |
| c | 10.3854 ± 0.0017 Å |
| α | 69.264 ± 0.005° |
| β | 78.354 ± 0.005° |
| γ | 79.8 ± 0.006° |
| Cell volume | 499.2 ± 0.14 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 179.98 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 | 0.0638 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559829.cif |
| 267086 | 2021-07-05 | cif/ Updating files of 1559823, 1559824, 1559825, 1559826, 1559827, 1559828, 1559829 Original log message: Adding full bibliography for 1559823--1559829.cif. |
1559829.cif |
| 262544 | 2021-03-05 | cif/ Updating files of 1559823, 1559824, 1559825, 1559826, 1559827, 1559828, 1559829 Original log message: Adding full bibliography for 1559823--1559829.cif. |
1559829.cif |
| 260025 | 2020-12-20 | cif/ Adding structures of 1559823, 1559824, 1559825, 1559826, 1559827, 1559828, 1559829 via cif-deposit CGI script. |
1559829.cif |
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Users of the data should acknowledge the original authors of the
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