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Information card for entry 4065085
Preview
| Coordinates | 4065085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1393 rs [PdCl~2~((R,S~Fc~)-6)].CHCl~3~ |
|---|---|
| Chemical name | Dichloro[(R,S~p~)-1-(4,5-dihydrooxazol-2-yl)-2-[1-(N,N-dimethylamino)ethyl]- ferrocene-N,P]palladium chloroform solvate |
| Formula | C18 H23 Cl5 Fe N2 O Pd |
| Calculated formula | C18 H23 Cl5 Fe N2 O Pd |
| SMILES | [Pd]1(Cl)(Cl)[N]2=C(OCC2)[c]23[Fe]456789%10([c]2([cH]6[cH]5[cH]34)[C@H]([N]1(C)C)C)[cH]1[cH]7[cH]8[cH]9[cH]%101.C(Cl)(Cl)Cl |
| Title of publication | Synthesis, Coordination Behavior, and Structural Features of Chiral Amino-, Pyrazolyl-, and Phosphino-Substituted Ferrocenyloxazolines and Their Application in Asymmetric Hydrogenations |
| Authors of publication | Schuecker, Raffael; Zirakzadeh, Afrooz; Mereiter, Kurt; Spindler, Felix; Weissensteiner, Walter |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 17 |
| Pages of publication | 4711 |
| a | 9.1951 ± 0.0014 Å |
| b | 9.7544 ± 0.0014 Å |
| c | 12.6054 ± 0.0019 Å |
| α | 90° |
| β | 96.612 ± 0.002° |
| γ | 90° |
| Cell volume | 1123.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178503 (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 4/06/50. |
4065085.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065085.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065085.cif |
| 33153 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065085, 4065086, 4065087, 4065088, 4065089, 4065090 via cif-deposit CGI script. |
4065085.cif |
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