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Information card for entry 2311574
Preview
| Coordinates | 2311574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tetrakis(pyridine-4-thioamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)nickel(II) methanol pentasolvate |
|---|---|
| Formula | C31 H44 N10 Ni O5 S6 |
| Calculated formula | C31 H44 N10 Ni O5 S6 |
| SMILES | [Ni](N=C=S)(N=C=S)([n]1ccc(cc1)C(=S)N)([n]1ccc(cc1)C(=S)N)([n]1ccc(cc1)C(=S)N)[n]1ccc(cc1)C(=S)N.OC.OC.OC.OC.OC |
| Title of publication | Crystal structures of (aceto-nitrile-κ<i>N</i>)tris-(pyridine-4-thio-amide-κ<i>N</i>)bis-(thio-cyanate-κ<i>N</i>)cobalt(II) aceto-nitrile disolvate and tetra-kis-(pyridine-4-thio-amide-κ<i>N</i>)bis-(thio-cyanate-κ<i>N</i>)nickel(II) methanol penta-solvate. |
| Authors of publication | Neumann, Tristan; Jess, Inke; Näther, Christian |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | Pt 7 |
| Pages of publication | 964 - 969 |
| a | 10.452 ± 0.0003 Å |
| b | 14.5934 ± 0.0004 Å |
| c | 15.058 ± 0.0005 Å |
| α | 101.553 ± 0.002° |
| β | 97.105 ± 0.002° |
| γ | 106.417 ± 0.002° |
| Cell volume | 2118.43 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0469 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| 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. |
2311574.cif |
| 245995 | 2019-12-25 | cif/ Adding structures of 2311573, 2311574 via cif-deposit CGI script. |
2311574.cif |
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