Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516313
Preview
| Coordinates | 4516313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2-Bis(4-pyridyl)ethane-2,5-dihydroxybenzoic acid complex |
|---|---|
| Formula | C19 H18 N2 O4 |
| Calculated formula | C19 H18 N2 O4 |
| SMILES | c1(c(ccc(c1)O)O)C(=O)[O-].c1cc(ccn1)CCc1cc[nH+]cc1 |
| Title of publication | Positional Isomerism and Conformational Flexibility Directed Structural Variations in the Molecular Complexes of Dihydroxybenzoic Acids |
| Authors of publication | Varughese, Sunil; Hoser, Anna A.; Jarzembska, Katarzyna N.; Pedireddi, V. R.; Woźniak, Krzysztof |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 3832 |
| a | 8.015 ± 0.01 Å |
| b | 18.131 ± 0.002 Å |
| c | 11.088 ± 0.01 Å |
| α | 90° |
| β | 90.5 ± 0.1° |
| γ | 90° |
| Cell volume | 1611 ± 2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1256 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.825 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516313.cif |
| 231241 | 2019-11-22 | cif/ Adding structures of 4516313 via cif-deposit CGI script. |
4516313.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.