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Information card for entry 7045639
Preview
| Coordinates | 7045639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20.5 H15 Br Cl3 N O Pd S |
|---|---|
| Calculated formula | C20.5 H15 Br Cl3 N O Pd S |
| SMILES | [Pd]12([N](=Cc3c(O2)c(Br)cc(Cl)c3)c2ccccc2[S]1Cc1ccccc1)Cl.ClCCl |
| Title of publication | Synthesis of a new series of Ni(ii), Cu(ii), Co(ii) and Pd(ii) complexes with an ONS donor Schiff base: crystal structure, DFT study and catalytic investigation of palladium and nickel complexes towards deacylative sulfenylation of active methylenes and regioselective 3-sulfenylation of indoles via thiouronium salt formation. |
| Authors of publication | Devi, Namita; Sarma, Kuladip; Rahaman, Rajjakfur; Barman, Pranjit |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 13 |
| Pages of publication | 4583 - 4595 |
| a | 10.6104 ± 0.0007 Å |
| b | 19.4262 ± 0.0012 Å |
| c | 21.1694 ± 0.0014 Å |
| α | 90° |
| β | 98.098 ± 0.004° |
| γ | 90° |
| Cell volume | 4319.9 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1564 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 229745 (current) | 2019-11-17 | cif/ Updating files of 7045639 Original log message: Adding full bibliography for 7045639.cif. |
7045639.cif |
| 206540 | 2018-02-21 | cif/7 Fixing some Z values and formulae |
7045639.cif |
| 206441 | 2018-02-15 | cif/ Adding structures of 7045639 via cif-deposit CGI script. |
7045639.cif |
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