Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4326679
Preview
| Coordinates | 4326679.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H21 Fe3 O4 P |
|---|---|
| Calculated formula | C25 H21 Fe3 O4 P |
| SMILES | [Fe]123456([Fe]789%10([P]1([Fe]1%11%12%13(C#[O])(C#[O])[cH]%14[cH]1[cH]%11[cH]%12[cH]%13%14)c1ccccc1)(C#[O])([cH]1[cH]%10[cH]9[cH]8[cH]71)[H]6)(C#[O])[cH]1[cH]2[cH]3[cH]4[cH]51 |
| Title of publication | Synthesis and Decarbonylation Reactions of the Triiron Phosphinidene Complex [Fe3Cp3(μ-H)(μ3-PPh)(CO)4]: Easy Cleavage and Formation of P-H and Fe-Fe Bonds |
| Authors of publication | Celedonio M. Alvarez; M. Angeles Alvarez; M. Esther García; Rocío González; Alberto Ramos; Miguel A. Ruiz |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 10937 - 10948 |
| a | 10.8336 ± 0.0003 Å |
| b | 13.5644 ± 0.0004 Å |
| c | 16.2488 ± 0.0007 Å |
| α | 90° |
| β | 109.481 ± 0.001° |
| γ | 90° |
| Cell volume | 2251.09 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0375 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| 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 |
|---|---|---|---|
| 179369 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/66. |
4326679.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4326679.cif |
| 49453 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4326679 via cif-deposit CGI script. |
4326679.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.