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Information card for entry 4067100
Preview
| Coordinates | 4067100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [PdCl2(R)-1a].3CHCl3 (1537) |
|---|---|
| Chemical name | {(R)-[Diphenylphosphino-(2-diphenylphosphinophenyl)methyl]-ferrocene-P,P'}- dichloropalladium tris(trichloromethane) solvate |
| Formula | C44 H37 Cl11 Fe P2 Pd |
| Calculated formula | C44 H37 Cl11 Fe P2 Pd |
| SMILES | [Pd]1(Cl)(Cl)[P]([C@@H]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]%10[cH]9[cH]8[cH]72)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Synthesis of Exclusively Centrostereogenic 1,3-Bidentate Ferrocenyldiphosphane Ligands and Their Use in Enantioselective Hydrogenations |
| Authors of publication | Lotz, Matthias; Schuecker, Raffael; Mereiter, Kurt; Knochel, Paul |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 23 |
| Pages of publication | 6503 |
| a | 11.0239 ± 0.0002 Å |
| b | 18.0739 ± 0.0003 Å |
| c | 11.9896 ± 0.0002 Å |
| α | 90° |
| β | 99.709 ± 0.001° |
| γ | 90° |
| Cell volume | 2354.65 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178562 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/71. |
4067100.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067100.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067100.cif |
| 34082 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067099, 4067100 via cif-deposit CGI script. |
4067100.cif |
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