Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4069015
Preview
Coordinates | 4069015.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C43 H55 Cl5 Fe3 N4 P2 Ru |
---|---|
Calculated formula | C43 H55 Cl5 Fe3 N4 P2 Ru |
SMILES | [Ru]12345([P]67[CH]8[Fe]9%10%11%12%13%146([C]7(CCn6[n]1ccc6)=[C]9([C]=8%10C)C)[cH]1[cH]%14[cH]%13[cH]%12[cH]%111)([P]16[CH]7[Fe]89%10%11%12%131([C]6(CCn1[n]([Fe](Cl)(Cl)Cl)ccc1)=[C]8([C]=79C)C)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.ClCCl |
Title of publication | Coordination Chemistry and Catalytic Application of Bidentate Phosphaferrocene−Pyrazole and −Imidazole Based P,N-Ligands |
Authors of publication | Willms, Holger; Frank, Walter; Ganter, Christian |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 10 |
Pages of publication | 3049 |
a | 10.6217 ± 0.0007 Å |
b | 30.3377 ± 0.0019 Å |
c | 15.2301 ± 0.0009 Å |
α | 90° |
β | 97.29 ± 0.008° |
γ | 90° |
Cell volume | 4868 ± 0.5 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0666 |
Residual factor for significantly intense reflections | 0.0427 |
Weighted residual factors for significantly intense reflections | 0.0965 |
Weighted residual factors for all reflections included in the refinement | 0.0993 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4069015.html
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.