Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7234890
Preview
| Coordinates | 7234890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H78 N6 O6 |
|---|---|
| Calculated formula | C60 H78 N6 O6 |
| SMILES | c1(cc(c2onc(c3ccc(cc3)OCCCCCCCCCC)n2)cc(c1)c1onc(c2ccc(cc2)OCCCCCCCCCC)n1)c1onc(c2ccc(cc2)OCCCCCCCCCC)n1 |
| Title of publication | Aromatic pi-pi driven supergelation, aggregation induced emission and columnar self-assembly of star-shaped 1,2,4-oxadiazole derivatives |
| Authors of publication | Suraj Kumar Pathak; Balaram Pradhan; Ravindra Kumar Gupta; Monika Gupta; Santanu Kumar Pal; Ammathnadu S. Achalkumar |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2016 |
| Journal volume | 4 |
| Pages of publication | 6546 - 6561 |
| a | 9.5084 ± 0.0006 Å |
| b | 10.1887 ± 0.0006 Å |
| c | 29.8085 ± 0.0017 Å |
| α | 87.885 ± 0.004° |
| β | 83.205 ± 0.004° |
| γ | 80.832 ± 0.004° |
| Cell volume | 2830.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1543 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.2203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234890.cif |
| 220593 | 2019-10-31 | cif/ Adding structures of 7234890 via cif-deposit CGI script. |
7234890.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.