Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2213282
Preview
Coordinates | 2213282.cif |
---|---|
Structure factors | 2213282.hkl |
Original IUCr paper | HTML |
Chemical name | [1,1'-bis(diphenylphosphino)ferrocene-κ^2^P,P']bis(2,3,4,5,6- pentafluorobenzenethiolato-κS)palladium(II) |
---|---|
Formula | C46 H28 F10 Fe P2 Pd S2 |
Calculated formula | C46 H28 F10 Fe P2 Pd S2 |
SMILES | [Pd]1(Sc2c(F)c(F)c(F)c(F)c2F)(Sc2c(F)c(F)c(F)c(F)c2F)[P]([c]23[cH]4[Fe]56789%102([c]2([P]1(c1ccccc1)c1ccccc1)[cH]5[cH]6[cH]7[cH]82)[cH]3[cH]9[cH]4%10)(c1ccccc1)c1ccccc1 |
Title of publication | C—H···F, C—F···π and C—F···F—C interactions in a palladium(II) benzenethiolate complex |
Authors of publication | Herrera-Alvarez, Cesar; Hernández-Ortega, Simón; Morales-Morales, David |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 5 |
Pages of publication | m1490 - m1491 |
a | 19.7191 ± 0.0012 Å |
b | 22.0781 ± 0.0011 Å |
c | 19.7875 ± 0.0013 Å |
α | 90° |
β | 106.665 ± 0.001° |
γ | 90° |
Cell volume | 8252.9 ± 0.8 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0808 |
Residual factor for significantly intense reflections | 0.0428 |
Weighted residual factors for significantly intense reflections | 0.0574 |
Weighted residual factors for all reflections included in the refinement | 0.064 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.817 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2213282.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.