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Information card for entry 4036471
Preview
| Coordinates | 4036471.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H34 |
|---|---|
| Calculated formula | C56 H34 |
| SMILES | c12c3c4c(cc(c3ccc2c(cc(c1cc4)C#Cc1ccc(cc1)c1ccccc1)C#Cc1ccc(cc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Regioselective Substitution at the 1,3- and 6,8-Positions of Pyrene for the Construction of Small Dipolar Molecules. |
| Authors of publication | Feng, Xing; Tomiyasu, Hirotsugu; Hu, Jian-Yong; Wei, Xianfu; Redshaw, Carl; Elsegood, Mark R. J.; Horsburgh, Lynne; Teat, Simon J.; Yamato, Takehiko |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 21 |
| Pages of publication | 10973 - 10978 |
| a | 30.883 ± 0.006 Å |
| b | 14.684 ± 0.003 Å |
| c | 8.1485 ± 0.0015 Å |
| α | 90° |
| β | 91.665 ± 0.003° |
| γ | 90° |
| Cell volume | 3693.7 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0547 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1359 |
| Weighted residual factors for all reflections included in the refinement | 0.1439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.7085 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036471.cif |
| 234738 | 2019-11-23 | cif/ Adding structures of 4036471 via cif-deposit CGI script. |
4036471.cif |
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Users of the data should acknowledge the original authors of the
structural data.