Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4336061
Preview
| Coordinates | 4336061.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H32 N2 Ni O4 S2 |
|---|---|
| Calculated formula | C18 H32 N2 Ni O4 S2 |
| SMILES | C(=N[Ni](N=C=S)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)=S |
| Title of publication | First Row Transition Metal(II) Thiocyanate Complexes, and Formation of 1-, 2-, and 3-Dimensional Extended Network Structures of M(NCS)2(Solvent)2 (M = Cr, Mn, Co) Composition |
| Authors of publication | Endrit Shurdha; Curtis E. Moore; Arnold L. Rheingold; Saul H. Lapidus; Peter W. Stephens; Atta M. Arif; Joel S. Miller |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 10583 - 10594 |
| a | 14.9647 ± 0.0008 Å |
| b | 9.9927 ± 0.0005 Å |
| c | 15.9621 ± 0.0008 Å |
| α | 90° |
| β | 112.014 ± 0.001° |
| γ | 90° |
| Cell volume | 2212.9 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4336061.cif |
| 179463 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/60. |
4336061.cif |
| 102031 | 2014-02-19 | cif/ Adding structures of 4336061 via cif-deposit CGI script. |
4336061.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.