Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4516312
Preview
| Coordinates | 4516312.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2-bis(4-pyridyl)ethane-2,3-dihydroxybenzoic acid complex |
|---|---|
| Formula | C19 H18 N2 O4 |
| Calculated formula | C19 H18 N2 O4 |
| SMILES | c1(c(c(ccc1)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 | 8.265 ± 0.002 Å |
| b | 9.398 ± 0.002 Å |
| c | 10.574 ± 0.003 Å |
| α | 91.08 ± 0.02° |
| β | 91.07 ± 0.02° |
| γ | 98.67 ± 0.02° |
| Cell volume | 811.6 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0486 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| 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. |
4516312.cif |
| 231240 | 2019-11-22 | cif/ Adding structures of 4516312 via cif-deposit CGI script. |
4516312.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.