Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7242236
Preview
| Coordinates | 7242236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,5-Dihexyl-3,6-bis(4-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione |
|---|---|
| Formula | C40 H52 N2 O6 |
| Calculated formula | C40 H52 N2 O6 |
| 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 | 12.4391 ± 0.0017 Å |
| b | 15.1213 ± 0.0015 Å |
| c | 9.5874 ± 0.0008 Å |
| α | 90° |
| β | 96.47 ± 0.01° |
| γ | 90° |
| Cell volume | 1791.9 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1027 |
| Residual factor for significantly intense reflections | 0.085 |
| Weighted residual factors for significantly intense reflections | 0.2398 |
| Weighted residual factors for all reflections included in the refinement | 0.2621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7242236.cif |
| 261784 | 2021-02-05 | cif/ Adding structures of 7242233, 7242234, 7242235, 7242236, 7242237, 7242238, 7242239 via cif-deposit CGI script. |
7242236.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.