Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7045789
Preview
| Coordinates | 7045789.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H15 N3 O2 S |
|---|---|
| Calculated formula | C12 H15 N3 O2 S |
| Title of publication | Four-coordinated see-saw N-(aryl)-2-(propan-2-ylidene)hydrazinecarbothioamide complexes of nickel(ii), copper(ii) and zinc(ii) and their propensity for catalytic cyclisation. |
| Authors of publication | Tarai, Arup; Baruah, Jubaraj B. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 14 |
| Pages of publication | 4921 - 4930 |
| a | 14.662 ± 0.003 Å |
| b | 7.5742 ± 0.0016 Å |
| c | 13.561 ± 0.003 Å |
| α | 90° |
| β | 116.781 ± 0.007° |
| γ | 90° |
| Cell volume | 1344.4 ± 0.5 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 | 0.0674 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.1415 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7045789.cif |
| 229764 | 2019-11-17 | cif/ Updating files of 7045785, 7045786, 7045787, 7045788, 7045789, 7045790, 7045791, 7045792, 7045793 Original log message: Adding full bibliography for 7045785--7045793.cif. |
7045789.cif |
| 206824 | 2018-03-08 | cif/ Adding structures of 7045785, 7045786, 7045787, 7045788, 7045789, 7045790, 7045791, 7045792, 7045793 via cif-deposit CGI script. |
7045789.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.