Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558596
Preview
| Coordinates | 1558596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Ni6(SCH2CH2CH2S)6] |
|---|---|
| Formula | C18 H36 Ni6 S12 |
| Calculated formula | C18 Ni6 S12 |
| SMILES | C1CC[S]2[Ni]34[S]1[Ni]12[S]2CCC[S]5[Ni]6([S]7CCC[S]6[Ni]67[S]7CCC[S]4[Ni]47[S]3CCC[S]64)[S]3CCC[S]1[Ni]253 |
| Title of publication | The Structure of a Toroidal, Neutral, Homoleptic Ni(II) Complex with a Chelate Dithiolate Ligand, [Ni6(SCH2CH2CH2S)6] |
| Authors of publication | Sletten, Jorunn; Kovacs, Julie A. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1994 |
| Journal volume | 48 |
| Pages of publication | 929 - 932 |
| a | 9.964 ± 0.002 Å |
| b | 17.44 ± 0.002 Å |
| c | 9.975 ± 0.002 Å |
| α | 90° |
| β | 112.57 ± 0.02° |
| γ | 90° |
| Cell volume | 1600.6 ± 0.5 Å3 |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.09 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.378 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254335 (current) | 2020-07-16 | cif/ Adding structures of 1558596 via cif-deposit CGI script. |
1558596.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.