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Information card for entry 1511854
Preview
| Coordinates | 1511854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H50 |
|---|---|
| Calculated formula | C36 H50 |
| SMILES | CCC(=C(\C(=C(/c1ccccc1)CC)CC)CC)/C(=C(\C(=C(/c1ccccc1)CC)CC)CC)CC |
| Title of publication | Construction of octaalkyl-substituted and decasubstituted all-cis-octatetraenes via linear dimerization of 1,4-dicopper-1,3-butadienes and subsequent cross-coupling with halides. |
| Authors of publication | Wei, Junnian; Wang, Zitao; Zhang, Wen-Xiong; Xi, Zhenfeng |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 1222 - 1225 |
| a | 13.9811 ± 0.0005 Å |
| b | 14.0204 ± 0.0005 Å |
| c | 15.849 ± 0.0006 Å |
| α | 90° |
| β | 95.903 ± 0.003° |
| γ | 90° |
| Cell volume | 3090.3 ± 0.2 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 2 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1511854.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1511854.cif |
| 85752 | 2013-05-07 | cif/ Adding structures of 1511854 via cif-deposit CGI script. |
1511854.cif |
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Users of the data should acknowledge the original authors of the
structural data.