Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2312063
Preview
| Coordinates | 2312063.cif |
|---|---|
| Structure factors | 2312063.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[1,2-bis(4-<i>tert</i>-butylphenyl)ethylene-1,2-dithiolato(1-)]nickel(II) pentane 0.25-solvate |
|---|---|
| Formula | C45.25 H55 Ni S4 |
| Calculated formula | C45.25 H55 Ni S4 |
| Title of publication | Bis[1,2-bis-(4-<i>tert</i>-butyl-phen-yl)ethyl-ene-1,2-di-thiol-ato(1-)]nickel(II) pentane 0.25-solvate. |
| Authors of publication | Das Gupta, Titir; Applebaum, Jack; Broussard, William; Mack, Carson; Wu, Che; Mague, Joel T.; Donahue, James P. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 3 |
| Pages of publication | 182 - 186 |
| a | 11.7187 ± 0.0004 Å |
| b | 11.7187 ± 0.0004 Å |
| c | 65.014 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8928.2 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1359 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282422 (current) | 2023-04-05 | cif/ hkl/ Adding structures of 2312063 via cif-deposit CGI script. |
2312063.cif 2312063.hkl |
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.