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Information card for entry 4087084
Preview
Coordinates | 4087084.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1 [Cp(star)IrCl(NHC(Me)-py(OtBu))]OTf |
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Formula | C24 H32 Cl F3 Ir N3 O4 S |
Calculated formula | C24 H32 Cl F3 Ir N3 O4 S |
SMILES | [Ir]12345(=C6N(C)C=CN6c6[n]1c(OC(C)(C)C)ccc6)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F |
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 | 8.5383 ± 0.0002 Å |
b | 12.31 ± 0.0003 Å |
c | 13.804 ± 0.0004 Å |
α | 100.745 ± 0.001° |
β | 101.927 ± 0.001° |
γ | 93.806 ± 0.001° |
Cell volume | 1386.35 ± 0.06 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0224 |
Residual factor for significantly intense reflections | 0.0191 |
Weighted residual factors for significantly intense reflections | 0.0431 |
Weighted residual factors for all reflections included in the refinement | 0.044 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
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/4087084.html
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