Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8103080
Preview
| Coordinates | 8103080.cif |
|---|---|
| External links | PubChem |
| Chemical name | N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide |
|---|---|
| Formula | C13 H9 Cl2 N3 O2 |
| Calculated formula | C13 H9 Cl2 N3 O2 |
| SMILES | Clc1cc(/C=N/NC(=O)c2ccncc2)c(O)c(Cl)c1 |
| Title of publication | Crystal structure of N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide, C13H9Cl2N3O2 |
| Authors of publication | Jun Xu; You-Qin Shu; Ping Hu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 1 |
| Pages of publication | 63 |
| a | 8.0607 ± 0.0001 Å |
| b | 10.7551 ± 0.0002 Å |
| c | 15.6323 ± 0.0002 Å |
| α | 90° |
| β | 90.894 ± 0.001° |
| γ | 90° |
| Cell volume | 1355.06 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103080.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103080.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103080.cif |
| 28988 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103080 via cif-deposit CGI script. |
8103080.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.