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Information card for entry 7242239
Preview
| Coordinates | 7242239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,6-Bis(4-methoxyphenyl)-2,5-bis((S)-2-methylbutyl)-2,5- dihydropyrrolo[3,4-c]pyrrole-1,4-dione |
|---|---|
| Formula | C30 H36 N2 O4 |
| Calculated formula | C30 H36 N2 O4 |
| SMILES | O=C1N(C(=C2C1=C(N(C2=O)C[C@@H](C)CC)c1ccc(OC)cc1)c1ccc(OC)cc1)C[C@@H](C)CC |
| 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 | 11.036 ± 0.0008 Å |
| b | 11.6239 ± 0.0006 Å |
| c | 11.4808 ± 0.001 Å |
| α | 90° |
| β | 118.259 ± 0.011° |
| γ | 90° |
| Cell volume | 1297.2 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
7242239.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. |
7242239.cif |
| 261784 | 2021-02-05 | cif/ Adding structures of 7242233, 7242234, 7242235, 7242236, 7242237, 7242238, 7242239 via cif-deposit CGI script. |
7242239.cif |
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Users of the data should acknowledge the original authors of the
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