Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071079
Preview
| Coordinates | 4071079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H29 Fe2 O3 P |
|---|---|
| Calculated formula | C28 H29 Fe2 O3 P |
| SMILES | [Fe]12345([Fe]6789(C#[O])(C#[O])[c]%10([P]1(C1CCCCC1)/C=C/c1ccc(cc1)C)[cH]6[cH]7[cH]8[cH]9%10)(C#[O])[cH]1[cH]2[cH]3[cH]4[cH]51 |
| Title of publication | Nucleophilic and Electrophilic Behavior of the Phosphinidene-Bridged Complex [Fe2(η5-C5H5)2(μ-PCy)(μ-CO)(CO)2] |
| Authors of publication | Alvarez, M. Angeles; García, M. Esther; González, Rocío; Ruiz, Miguel A. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 6 |
| Pages of publication | 1037 |
| a | 8.7611 ± 0.0019 Å |
| b | 12.321 ± 0.003 Å |
| c | 12.427 ± 0.003 Å |
| α | 105.131 ± 0.004° |
| β | 100.907 ± 0.004° |
| γ | 106.022 ± 0.004° |
| Cell volume | 1194.3 ± 0.5 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0523 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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 |
|---|---|---|---|
| 178599 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/10. |
4071079.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071079.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071079.cif |
| 43032 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071079, 4071080, 4071081 via cif-deposit CGI script. |
4071079.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.