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Information card for entry 7242235
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| Coordinates | 7242235.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,6-Bis(4-hydroxyphenyl)-2,5-bis((S)-2-methylbutyl)-2,5- dihydropyrrolo[3,4-c]pyrrole-1,4-dione |
|---|---|
| Formula | C28 H32 N2 O4 |
| Calculated formula | C28 H32 N2 O4 |
| SMILES | Oc1ccc(cc1)C1N(C(=O)C2C=1C(=O)N(C=2c1ccc(O)cc1)C[C@@H](C)CC)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 | 11.3208 ± 0.0002 Å |
| b | 8.58917 ± 0.00016 Å |
| c | 13.192 ± 0.0003 Å |
| α | 90° |
| β | 108.388 ± 0.002° |
| γ | 90° |
| Cell volume | 1217.25 ± 0.04 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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 |
|---|---|---|---|
| 262555 (current) | 2021-03-05 | cif/ Updating files of 7242233, 7242234, 7242235, 7242236, 7242237, 7242238, 7242239 Original log message: Adding full bibliography for 7242233--7242239.cif. |
7242235.cif |
| 261784 | 2021-02-05 | cif/ Adding structures of 7242233, 7242234, 7242235, 7242236, 7242237, 7242238, 7242239 via cif-deposit CGI script. |
7242235.cif |
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Users of the data should acknowledge the original authors of the
structural data.