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Information card for entry 4021577
Preview
| Coordinates | 4021577.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H49 F6 Fe N O P Pd Sb |
|---|---|
| Calculated formula | C40 H49 F6 Fe N O P Pd Sb |
| SMILES | [Pd]123([P](c4ccccc4)(c4ccccc4)[c]45[Fe]6789%10%11%12([cH]4[cH]6[cH]7[c]58C4OC[C@@H]([N]1=4)C(C)(C)C)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)C1CCC[CH]3=[CH]21.[Sb]([F-])(F)(F)([F-])(F)[F-] |
| Title of publication | Chiral Phosphinooxazolines with a Pentamethylferrocene Backbone- Synthesis and Use as Ligands in Asymmetric Catalysis |
| Authors of publication | Felix M. Geisler; Günter Helmchen |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 2486 - 2492 |
| a | 9.708 ± 0.0007 Å |
| b | 19.346 ± 0.001 Å |
| c | 20.884 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3922.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0644 |
| Weighted residual factors for all reflections included in the refinement | 0.0656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178393 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/15. |
4021577.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4021577.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021577.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021577.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4021577.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021577.cif |
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