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Information card for entry 4085680
Preview
| Coordinates | 4085680.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H100 Cl3 N2 Na3 O17 Pd S13 |
|---|---|
| Calculated formula | C49 H100 Cl3 N2 Na3 O17 Pd S13 |
| SMILES | C1(N(C=CN1c1c(cc(cc1C(C)C)S(=O)(=O)[O-])C(C)C)c1c(cc(cc1C(C)C)S(=O)(=O)[O-])C(C)C)=[Pd](Cl)(Cl)Cl.[Na+].O=S(C)C.S(C)(C)=O.[Na+].O=S(C)C.O=S(C)C.O=S(C)C.O=S(C)C.O=S(C)C.O=S(C)C.CS(C)=O.[Na+].O=S(C)C.S(=O)(C)C |
| Title of publication | Water-Soluble Palladium(II) Complexes with Sulfonated N-Heterocyclic Carbenes in Suzuki Cross-Coupling and Hydrodehalogenation Reactions |
| Authors of publication | Garrido, Roberto; Hernández-Montes, Paulo S.; Gordillo, Álvaro; Gómez-Sal, Pilar; López-Mardomingo, Carmen; de Jesús, Ernesto |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 10 |
| Pages of publication | 1855 |
| a | 13.207 ± 0.003 Å |
| b | 17.168 ± 0.002 Å |
| c | 19.774 ± 0.002 Å |
| α | 105.246 ± 0.01° |
| β | 98.497 ± 0.01° |
| γ | 108.882 ± 0.01° |
| Cell volume | 3957.5 ± 1.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1209 |
| Residual factor for significantly intense reflections | 0.0761 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.2001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4085680.cif |
| 152893 | 2015-08-05 | cif/ Updating files of 4085680 Original log message: Adding full bibliography for 4085680.cif. |
4085680.cif |
| 135783 | 2015-05-09 | cif/ Adding structures of 4085680 via cif-deposit CGI script. |
4085680.cif |
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