Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242459
Preview
| Coordinates | 2242459.cif |
|---|---|
| Structure factors | 2242459.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6,6'-[(1<i>E</i>,1'<i>E</i>)-Oxybis(4,1-phenylene)bis(azanylylidene)bis(methanylylidene)]bis(2-methylphenol) |
|---|---|
| Formula | C28 H24 N2 O3 |
| Calculated formula | C28 H24 N2 O3 |
| SMILES | O(c1ccc(/N=C/c2c(O)c(ccc2)C)cc1)c1ccc(/N=C/c2cccc(c2O)C)cc1 |
| Title of publication | 6,6'-[(1<i>E</i>,1'<i>E</i>)-Oxybis(4,1-phenylene)bis(azanylylidene)bis(methanylylidene)]bis(2-methylphenol): supramolecular assemblies in two dimensions mediated by weak C—H···N, C—H···O and C—H···π interactions |
| Authors of publication | Arafath, Md. Azharul; Kwong, Huey Chong; Adam, Farook; Razali, Mohd. R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 687 - 690 |
| a | 10.2293 ± 0.0004 Å |
| b | 10.9623 ± 0.0004 Å |
| c | 11.3087 ± 0.0004 Å |
| α | 108.557 ± 0.001° |
| β | 96.7616 ± 0.001° |
| γ | 110.409 ± 0.001° |
| Cell volume | 1088.76 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0545 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242459.cif 2242459.hkl |
| 207552 | 2018-04-30 | cif/ hkl/ Adding structures of 2242459 via cif-deposit CGI script. |
2242459.cif 2242459.hkl |
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.