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Information card for entry 1554330
Preview
| Coordinates | 1554330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H78 O2 |
|---|---|
| Calculated formula | C66 H78 O2 |
| SMILES | c1cc2c3c(cc4cc(cc5cc(c(c6ccc7cc(cc1c7c26)C(C)(C)C)c3c45)c1ccc(OCCCCCCCCCC)cc1)C(C)(C)C)c1ccc(OCCCCCCCCCC)cc1 |
| Title of publication | Expanding the scope of peropyrenes and teropyrenes through a facile InCl3-catalyzed multifold alkyne benzannulation |
| Authors of publication | Yang, Wenlong; Kazemi, Rezvan R.; Karunathilake, Nelum; Catalano, Vincent J.; Alpuche-Aviles, Mario A.; Chalifoux, Wesley A. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 15 |
| Pages of publication | 2288 |
| a | 12.134 ± 0.003 Å |
| b | 13.857 ± 0.004 Å |
| c | 17.116 ± 0.004 Å |
| α | 70.214 ± 0.005° |
| β | 75.507 ± 0.005° |
| γ | 73.496 ± 0.005° |
| Cell volume | 2558.3 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1305 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.1658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1554330.cif |
| 237134 | 2019-11-24 | cif/ Adding structures of 1554330, 1554331, 1554332, 1554333 via cif-deposit CGI script. |
1554330.cif |
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Users of the data should acknowledge the original authors of the
structural data.