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Information card for entry 4080089
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| Coordinates | 4080089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1595 ww magr114 [PdCl2(12)].C7H8.1/2(H2O) |
|---|---|
| Chemical name | Dichloro-{(S~Fc~)-2-[(R)-1-diphenylphosphinoethyl-κP]- (R~Fc~)-2''-diphenylphosphino-?P-1,1''-biferrocene} palladium(II) toluene monosolvate hemihydrate |
| Formula | C53 H49 Cl2 Fe2 O0.5 P2 Pd |
| Calculated formula | C53 H48 Cl2 Fe2 O0.3655 P2 Pd |
| Title of publication | Biferrocene-Based Diphosphine Ligands: Synthesis and Application of Walphos Analogues in Asymmetric Hydrogenations |
| Authors of publication | Zirakzadeh, Afrooz; Groß, Manuela A.; Wang, Yaping; Mereiter, Kurt; Spindler, Felix; Weissensteiner, Walter |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 4 |
| Pages of publication | 1075 |
| a | 11.2688 ± 0.0004 Å |
| b | 14.6804 ± 0.0005 Å |
| c | 15.1107 ± 0.0004 Å |
| α | 109.367 ± 0.002° |
| β | 90.523 ± 0.002° |
| γ | 104.076 ± 0.002° |
| Cell volume | 2276.47 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0246 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0568 |
| Weighted residual factors for all reflections included in the refinement | 0.0581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4080089.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4080089.cif |
| 75526 | 2013-03-10 | cif/ Adding structures of 4080085, 4080086, 4080087, 4080088, 4080089, 4080090 via cif-deposit CGI script. |
4080089.cif |
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Users of the data should acknowledge the original authors of the
structural data.