Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105029
Preview
| Coordinates | 8105029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 Cl2 N4 O2 S |
|---|---|
| Calculated formula | C15 H12 Cl2 N4 O2 S |
| SMILES | Clc1c(/C=N/NC(=S)N/N=C/c2c(O)cccc2Cl)c(O)ccc1 |
| Title of publication | Crystal structure of N′,2-bis((E)-2-chloro-6-hydroxybenzylidene)hydrazine-1-carbothiohydrazide, C15H12Cl2N4O2S |
| Authors of publication | Liu, Weiping |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 99 - 100 |
| a | 12.236 ± 0.007 Å |
| b | 20.199 ± 0.01 Å |
| c | 6.992 ± 0.004 Å |
| α | 90° |
| β | 105.987 ± 0.009° |
| γ | 90° |
| Cell volume | 1661.3 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1005 |
| Residual factor for significantly intense reflections | 0.0707 |
| Weighted residual factors for significantly intense reflections | 0.1639 |
| Weighted residual factors for all reflections included in the refinement | 0.1917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274341 (current) | 2022-04-05 | cif/ Adding structures of 8105029 via cif-deposit CGI script. |
8105029.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.