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Information card for entry 4036472
Preview
| Coordinates | 4036472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H18 |
|---|---|
| Calculated formula | C28 H18 |
| SMILES | c12c3c4cccc3ccc1c(cc(c2cc4)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 | 13.1052 ± 0.0005 Å |
| b | 13.4575 ± 0.0004 Å |
| c | 16.6219 ± 0.0005 Å |
| α | 102.829 ± 0.003° |
| β | 92.996 ± 0.003° |
| γ | 104.207 ± 0.003° |
| Cell volume | 2753.16 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4036472.cif |
| 234739 | 2019-11-23 | cif/ Adding structures of 4036472 via cif-deposit CGI script. |
4036472.cif |
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Users of the data should acknowledge the original authors of the
structural data.