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Information card for entry 1556392
Preview
| Coordinates | 1556392.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H36 |
|---|---|
| Calculated formula | C40 H36 |
| SMILES | C1(=C(C2=C(C(=C(C3=C1CCCC3)c1ccccc1)c1ccccc1)CCCC2)c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of semibullvalene derivatives via Co2(CO)8-mediated cyclodimerization of 1,4-dilithio-1,3-butadienes |
| Authors of publication | Zhang, Shaoguang; Zhan, Ming; Wang, Qifeng; Wang, Chao; Zhang, Wen-Xiong; Xi, Zhenfeng |
| Journal of publication | Org. Chem. Front. |
| Year of publication | 2014 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | 130 |
| a | 12.6639 ± 0.0004 Å |
| b | 16.9311 ± 0.0006 Å |
| c | 13.604 ± 0.0004 Å |
| α | 90° |
| β | 92.886 ± 0.003° |
| γ | 90° |
| Cell volume | 2913.19 ± 0.16 Å3 |
| Cell temperature | 180.15 K |
| Ambient diffraction temperature | 180.15 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
1556392.cif |
| 244430 | 2019-11-28 | cif/ Adding structures of 1556388, 1556389, 1556390, 1556391, 1556392 via cif-deposit CGI script. |
1556392.cif |
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Users of the data should acknowledge the original authors of the
structural data.