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Information card for entry 4080090
Preview
| Coordinates | 4080090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1586 ww magr112 [RuCl(p-cymene)(12)]PF6 |
|---|---|
| Chemical name | Chloro-{(S~Fc~)-2-[(R)-1-diphenylphosphinoethyl-κP]- (R~Fc~)-2''-diphenylphosphino-κP-1,1''-biferrocene}- (η6-p-cymene) ruthenium(II) hexafluorophosphate |
| Formula | C56 H54 Cl F6 Fe2 P3 Ru |
| Calculated formula | C56 H54 Cl F6 Fe2 P3 Ru |
| SMILES | [Ru]123456(Cl)([P]([C@@H]([c]78[c]9([Fe]%10%11%12%13%14%157([cH]8[cH]%10[cH]9%11)[cH]7[cH]%15[cH]%14[cH]%13[cH]%127)[c]78[c]9([Fe]%10%11%12%13%14%157([cH]9[cH]%10[cH]8%11)[cH]7[cH]%15[cH]%14[cH]%13[cH]%127)[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C)C(C)C.[P](F)(F)(F)(F)(F)[F-] |
| 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 | 11.5426 ± 0.0002 Å |
| b | 18.4163 ± 0.0003 Å |
| c | 22.5369 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4790.71 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0251 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0599 |
| Weighted residual factors for all reflections included in the refinement | 0.0616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
4080090.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4080090.cif |
| 75526 | 2013-03-10 | cif/ Adding structures of 4080085, 4080086, 4080087, 4080088, 4080089, 4080090 via cif-deposit CGI script. |
4080090.cif |
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