Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022517
Preview
| Coordinates | 2022517.cif |
|---|---|
| Structure factors | 2022517.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis(acetonitrile-κ<i>N</i>)bis(pentacyanocyclopentadienido-κ<i>N</i>)iron(II) acetonitrile disolvate |
|---|---|
| Formula | C31.6 H17.4 Fe N15.8 |
| Calculated formula | C31.6 H17.4 Fe N15.8 |
| Title of publication | Coordination chemistry of polynitriles. Part 9. Decacyanoferrocene revisited. Crystal and molecular structure of <i>cis</i>-[{C~5~(CN)~5~}~2~(MeCN)~4~Fe] |
| Authors of publication | Sünkel, Karlheinz; Blockhaus, Tobias |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 11.9972 ± 0.0007 Å |
| b | 12.8711 ± 0.0007 Å |
| c | 13.0907 ± 0.0008 Å |
| α | 62.528 ± 0.002° |
| β | 82.929 ± 0.002° |
| γ | 77.21 ± 0.002° |
| Cell volume | 1748.47 ± 0.18 Å3 |
| Cell temperature | 109 ± 2 K |
| Ambient diffraction temperature | 109 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0961 |
| Residual factor for significantly intense reflections | 0.0639 |
| Weighted residual factors for significantly intense reflections | 0.1477 |
| Weighted residual factors for all reflections included in the refinement | 0.1627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272199 (current) | 2022-01-22 | cif/ hkl/ Adding structures of 2022517 via cif-deposit CGI script. |
2022517.cif 2022517.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.