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Information card for entry 7242238
Preview
| Coordinates | 7242238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,5-Dihexyl-3,6-bis(4-hydroxyphenyl)-2,5-dihydropyrrolo[3,4- c]pyrrole-1,4-dione |
|---|---|
| Formula | C30 H36 N2 O4 |
| Calculated formula | C30 H36 N2 O4 |
| Title of publication | Solid state structure and properties of phenyl diketopyrrolopyrrole derivatives |
| Authors of publication | Humphreys, Joshua; Pop, Flavia; Hume, Paul A.; Murphy, Alanna S.; Lewis, William; Davies, E. Stephen; Argent, Stephen P.; Amabilino, David B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 8 |
| Pages of publication | 1796 - 1814 |
| a | 5.2797 ± 0.0014 Å |
| b | 7.831 ± 0.002 Å |
| c | 16.028 ± 0.003 Å |
| α | 76.61 ± 0.02° |
| β | 85.29 ± 0.02° |
| γ | 76.64 ± 0.02° |
| Cell volume | 626.9 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1663 |
| Residual factor for significantly intense reflections | 0.088 |
| Weighted residual factors for significantly intense reflections | 0.1686 |
| Weighted residual factors for all reflections included in the refinement | 0.2184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242238.cif |
| 262555 | 2021-03-05 | cif/ Updating files of 7242233, 7242234, 7242235, 7242236, 7242237, 7242238, 7242239 Original log message: Adding full bibliography for 7242233--7242239.cif. |
7242238.cif |
| 261784 | 2021-02-05 | cif/ Adding structures of 7242233, 7242234, 7242235, 7242236, 7242237, 7242238, 7242239 via cif-deposit CGI script. |
7242238.cif |
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Users of the data should acknowledge the original authors of the
structural data.