Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7227168
Preview
| Coordinates | 7227168.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H20 N2 O2 S2 |
|---|---|
| Calculated formula | C28 H20 N2 O2 S2 |
| SMILES | C12=C(c3cccs3)N(C(=O)C1=C(c1cccs1)N(C2=O)Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Twist and shout: a surprising synergy between aryl and N-substituents defines the computed charge transport properties in a series of crystalline diketopyrrolopyrroles |
| Authors of publication | Calvo-Castro, Jesus; Maczka, Sebastian; Thomson, Connor; Morris, Graeme; Kennedy, Alan R.; McHugh, Callum J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 48 |
| Pages of publication | 9382 |
| a | 5.5724 ± 0.0003 Å |
| b | 11.3414 ± 0.0007 Å |
| c | 17.3547 ± 0.0009 Å |
| α | 90° |
| β | 96.822 ± 0.005° |
| γ | 90° |
| Cell volume | 1089.03 ± 0.11 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
7227168.cif |
| 190077 | 2017-01-09 | cif/ Updating files of 7227167, 7227168 Original log message: Adding full bibliography for 7227167--7227168.cif. |
7227168.cif |
| 188640 | 2016-11-23 | cif/ Adding structures of 7227167, 7227168 via cif-deposit CGI script. |
7227168.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.