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Information card for entry 4086138
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Coordinates | 4086138.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | wdb_3_11 |
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Chemical name | wdb_3_11 |
Formula | C19 H26 F3 N2 O3 P Pd S |
Calculated formula | C19 H26 F3 N2 O3 P Pd S |
SMILES | c12[Pd]3([n]4cccn4c1cccc2C[P]3(C(C)(C)C)C(C)(C)C)OS(=O)(=O)C(F)(F)F |
Title of publication | Pyrazole-Based PCN Pincer Complexes of Palladium(II): Mono- and Dinuclear Hydroxide Complexes and Ligand Rollover C‒H Activation |
Authors of publication | Bailey, Wilson D.; Luconi, Lapo; Rossin, Andrea; Yakhvarov, Dmitry; Flowers, Sarah E.; Kaminsky, Werner; Kemp, Richard A.; Giambastiani, Giuliano; Goldberg, Karen I. |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 16 |
Pages of publication | 3998 |
a | 10.0547 ± 0.0004 Å |
b | 8.3459 ± 0.0004 Å |
c | 25.8456 ± 0.0012 Å |
α | 90° |
β | 92.588 ± 0.002° |
γ | 90° |
Cell volume | 2166.63 ± 0.17 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
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 | 0.0335 |
Residual factor for significantly intense reflections | 0.0265 |
Weighted residual factors for significantly intense reflections | 0.053 |
Weighted residual factors for all reflections included in the refinement | 0.0552 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
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/4086138.html
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Users of the data should acknowledge the original authors of the
structural data.