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Information card for entry 4080088
Preview
| Coordinates | 4080088.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1585 ww magr1f-D2 (R,SFc,RFc)-17 |
|---|---|
| Chemical name | (S~Fc~)-2-{(R)-1-Bis[3,5-bis(trifluoromethyl)phenyl]phosphinoethyl}- (R~Fc~)-2''-bis(3,5-dimethyl-4-methoxyphenyl)-phosphino-1,1''- biferrocene |
| Formula | C56 H48 F12 Fe2 O2 P2 |
| Calculated formula | C56 H48 F12 Fe2 O2 P2 |
| SMILES | [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)[C@H](P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)[c]12[c]3([Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)P(c1cc(c(c(c1)C)OC)C)c1cc(c(c(c1)C)OC)C)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| 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 | 9.3995 ± 0.0003 Å |
| b | 15.5949 ± 0.0004 Å |
| c | 17.1152 ± 0.0005 Å |
| α | 90° |
| β | 93.389 ± 0.002° |
| γ | 90° |
| Cell volume | 2504.43 ± 0.13 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0597 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178689 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/00. |
4080088.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4080088.cif |
| 75526 | 2013-03-10 | cif/ Adding structures of 4080085, 4080086, 4080087, 4080088, 4080089, 4080090 via cif-deposit CGI script. |
4080088.cif |
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Users of the data should acknowledge the original authors of the
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