Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227569
Preview
| Coordinates | 2227569.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Benzoic acid–4-{(1<i>E</i>)-[(<i>E</i>)-2-(pyridin-4-ylmethylidene)hydrazin- 1-ylidene]methyl}pyridine (2/1) |
|---|---|
| Formula | C26 H22 N4 O4 |
| Calculated formula | C26 H22 N4 O4 |
| SMILES | n1ccc(cc1)/C=N/N=C/c1ccncc1.OC(=O)c1ccccc1.OC(=O)c1ccccc1 |
| Title of publication | Benzoic acid–4-{(1<i>E</i>)-[(<i>E</i>)-2-(pyridin-4-ylmethylidene)hydrazin-1-ylidene]methyl}pyridine (2/1) |
| Authors of publication | Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2924 |
| a | 6.873 ± 0.006 Å |
| b | 26.059 ± 0.019 Å |
| c | 7.117 ± 0.006 Å |
| α | 90° |
| β | 116.245 ± 0.013° |
| γ | 90° |
| Cell volume | 1143.3 ± 1.6 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 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 | 0.084 |
| Residual factor for significantly intense reflections | 0.072 |
| Weighted residual factors for significantly intense reflections | 0.18 |
| Weighted residual factors for all reflections included in the refinement | 0.191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227569.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2227569.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227569.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227569.cif |
| 4606 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227569 via cif-deposit CGI script. |
2227569.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.