Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311972
Preview
| Coordinates | 2311972.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquatetrakis(urea-κ<i>O</i>)zinc(II) tetrakis(isothiocyanato-κ<i>N</i>)zinc(II) |
|---|---|
| Formula | C8 H20 N12 O6 S4 Zn2 |
| Calculated formula | C8 H20 N12 O6 S4 Zn2 |
| SMILES | C(=[O][Zn]([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)([OH2])[OH2])(N)N.C(=S)=N[Zn](N=C=S)(N=C=S)N=C=S |
| Title of publication | New fluorescent compounds based on zinc thiocyanate: influence of structure on spectral properties. |
| Authors of publication | Swiatkowski, Marcin; Kruszynski, Rafal |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1144 - 1150 |
| a | 21.8246 ± 0.0008 Å |
| b | 5.0239 ± 0.0002 Å |
| c | 21.6451 ± 0.0008 Å |
| α | 90° |
| β | 90.074 ± 0.004° |
| γ | 90° |
| Cell volume | 2373.27 ± 0.16 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0196 |
| Residual factor for significantly intense reflections | 0.018 |
| Weighted residual factors for significantly intense reflections | 0.0488 |
| Weighted residual factors for all reflections included in the refinement | 0.0494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311972.cif |
| 246193 | 2019-12-26 | cif/ Adding structures of 2311971, 2311972 via cif-deposit CGI script. |
2311972.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.