Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7224609
Preview
| Coordinates | 7224609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H64 N2 O4 |
|---|---|
| Calculated formula | C42 H64 N2 O4 |
| SMILES | C12C(=O)N(C(=C1C(=O)N(C=2c1ccco1)CCCCCCCCCCCCCC)c1ccco1)CCCCCCCCCCCCCC |
| Title of publication | Supramolecular ordering of difuryldiketopyrrolopyrrole: the effect of alkyl chains and inter-ring twisting |
| Authors of publication | Fu, Chaoying; Bélanger-Gariépy, Francine; Perepichka, Dmitrii F. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 23 |
| Pages of publication | 4285 |
| a | 18.8248 ± 0.001 Å |
| b | 4.6921 ± 0.0003 Å |
| c | 21.4035 ± 0.0011 Å |
| α | 90° |
| β | 100.903 ± 0.003° |
| γ | 90° |
| Cell volume | 1856.4 ± 0.18 Å3 |
| Cell temperature | 105 K |
| Ambient diffraction temperature | 105 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 | 0.068 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224609.cif |
| 185276 | 2016-08-07 | cif/ Updating files of 7224608, 7224609 Original log message: Adding full bibliography for 7224608--7224609.cif. |
7224609.cif |
| 178287 | 2016-03-18 | cif/ Adding structures of 7224608, 7224609 via cif-deposit CGI script. |
7224609.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.