Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4087088
Preview
Coordinates | 4087088.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 5Ir [Cp(star)IrCl(66dmbp)]OTf |
---|---|
Formula | C23 H27 Cl F3 Ir N2 O5 S |
Calculated formula | C23 H27 Cl F3 Ir N2 O5 S |
SMILES | COc1cccc2c3cccc(OC)[n]3[Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)([n]12)Cl.C(F)(F)(F)S(=O)(=O)[O-] |
Title of publication | Iridium and Ruthenium Complexes of N-Heterocyclic Carbene- and Pyridinol-Derived Chelates as Catalysts for Aqueous Carbon Dioxide Hydrogenation and Formic Acid Dehydrogenation: The Role of the Alkali Metal |
Authors of publication | Siek, Sopheavy; Burks, Dalton B.; Gerlach, Deidra L.; Liang, Guangchao; Tesh, Jamie M.; Thompson, Courtney R.; Qu, Fengrui; Shankwitz, Jennifer E.; Vasquez, Robert M.; Chambers, Nicole; Szulczewski, Gregory J.; Grotjahn, Douglas B.; Webster, Charles Edwin; Papish, Elizabeth T. |
Journal of publication | Organometallics |
Year of publication | 2017 |
Journal volume | 36 |
Journal issue | 6 |
Pages of publication | 1091 |
a | 7.3686 ± 0.0003 Å |
b | 15.6037 ± 0.0006 Å |
c | 23.0349 ± 0.0008 Å |
α | 90° |
β | 98.661 ± 0.002° |
γ | 90° |
Cell volume | 2618.29 ± 0.17 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 8 |
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 | 0.0284 |
Residual factor for significantly intense reflections | 0.0226 |
Weighted residual factors for significantly intense reflections | 0.0486 |
Weighted residual factors for all reflections included in the refinement | 0.0501 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
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/4087088.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.