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Information card for entry 7040460
Preview
| Coordinates | 7040460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | complex 2 |
|---|---|
| Formula | C40 H34 F6 N8 O6 Pd2 S6 |
| Calculated formula | C40 H34 F6 N8 O6 Pd2 S6 |
| SMILES | [Pd]123[n]4c(cccc4[C@H]4[Pd]5([n]6c(S4)cccc6)[n]4c(cccc4[C@@H]3Sc3[n]2cccc3)CSc2[n]5cccc2)CSc2[n]1cccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC.[Pd]123[n]4c(cccc4[C@@H]4[Pd]5([n]6c(S4)cccc6)[n]4c(cccc4[C@H]3Sc3[n]2cccc3)CSc2[n]5cccc2)CSc2[n]1cccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC.N#CC |
| Title of publication | Oxygenation of a benzyl ligand in SNS-palladium complexes with O2: acceleration by anions or Brønsted acids. |
| Authors of publication | Shimokawa, Reina; Kawada, Yumi; Hayashi, Miki; Kataoka, Yasutaka; Ura, Yasuyuki |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 41 |
| Pages of publication | 16112 - 16116 |
| a | 11.8556 ± 0.0015 Å |
| b | 12.2946 ± 0.0014 Å |
| c | 16.8688 ± 0.0019 Å |
| α | 74.287 ± 0.004° |
| β | 85.564 ± 0.005° |
| γ | 81.418 ± 0.004° |
| Cell volume | 2338.6 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188157 (current) | 2016-11-08 | cif/ Updating files of 7040458, 7040459, 7040460, 7040461 Original log message: Adding full bibliography for 7040458--7040461.cif. |
7040460.cif |
| 185973 | 2016-08-24 | cif/ Adding structures of 7040458, 7040459, 7040460, 7040461 via cif-deposit CGI script. |
7040460.cif |
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