Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7210434
Preview
| Coordinates | 7210434.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | KEPC11 4-HO-PhC(CN)=NOH, 4,4'-bipyridyl-1-oxide |
|---|---|
| Formula | C18 H14 N4 O3 |
| Calculated formula | C18 H14 N4 O3 |
| SMILES | c1(ccc(O)cc1)C(=N\O)\C#N.n1(=O)ccc(cc1)c1ccncc1 |
| Title of publication | Competing hydrogen-bond donors: phenols vs. cyanooximes |
| Authors of publication | Aakeröy, Christer B.; Epa, Kanishka N.; Forbes, Safiyyah; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 30 |
| Pages of publication | 5946 |
| a | 5.5844 ± 0.0004 Å |
| b | 12.341 ± 0.0009 Å |
| c | 12.6218 ± 0.001 Å |
| α | 69.286 ± 0.004° |
| β | 89.334 ± 0.005° |
| γ | 78.144 ± 0.005° |
| Cell volume | 794.5 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0561 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1273 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210434.cif |
| 180435 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04. |
7210434.cif |
| 87623 | 2013-08-27 | cif/ Adding structures of 7210430, 7210431, 7210432, 7210433, 7210434 via cif-deposit CGI script. |
7210434.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.