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Information card for entry 4036473
Preview
| Coordinates | 4036473.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H26 |
|---|---|
| Calculated formula | C40 H26 |
| SMILES | c12c3c4c(cc(c3ccc1c(cc(c2cc4)c1ccccc1)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 | 11.3528 ± 0.0006 Å |
| b | 12.4313 ± 0.0007 Å |
| c | 19.1537 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2703.2 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4036473.cif |
| 234741 | 2019-11-23 | cif/ Adding structures of 4036473 via cif-deposit CGI script. |
4036473.cif |
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Users of the data should acknowledge the original authors of the
structural data.