Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4079977
Preview
Coordinates | 4079977.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Chlorido(η^6^-p-cymene)(tta-κ^2^O,O)ruthenium(II) |
---|---|
Chemical name | Chlorido(η^6^-p-isopropyltoluene)(4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato-κ^2^O,O)ruthenium(II) |
Formula | C18 H18 Cl F3 O2 Ru S |
Calculated formula | C18 H18 Cl F3 O2 Ru S |
SMILES | [Ru]123456(Cl)(OC(=CC(=[O]1)C(F)(F)F)c1cccs1)[c]1([cH]5[cH]3[c]2(C(C)C)[cH]4[cH]61)C |
Title of publication | Novel Organoruthenium(II) β-Diketonates as Catalysts for Ortho Arylation via C‒H Activation |
Authors of publication | Seršen, Sara; Kljun, Jakob; Požgan, Franc; Štefane, Bogdan; Turel, Iztok |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 2 |
Pages of publication | 609 |
a | 8.0583 ± 0.0001 Å |
b | 14.1389 ± 0.0002 Å |
c | 16.3291 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1860.46 ± 0.04 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 7 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n 21 a |
Hall space group symbol | P -2ac -2n |
Residual factor for all reflections | 0.022 |
Residual factor for significantly intense reflections | 0.0197 |
Weighted residual factors for significantly intense reflections | 0.0453 |
Weighted residual factors for all reflections included in the refinement | 0.0464 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
Diffraction radiation wavelength | 0.71069 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/4079977.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.