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Information card for entry 4065088
Preview
| Coordinates | 4065088.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1451 AFZI041 (S~Ru~)-[RuCl(p-cymene)((R,S~Fc~)-12)]PF~6~.CHCl~3~ |
|---|---|
| Chemical name | (S~Ru~)-Chloro[(R,S~Fc~)-1-(4,5-dihydrooxazol-2-yl-κN)- 2-[1-(1H-pyrazol-1-yl)ethyl-κN]-ferrocene](ν^6^-p-cymene)ruthenium hexafluorophosphate chloroform solvate |
| Formula | C29 H34 Cl4 F6 Fe N3 O P Ru |
| Calculated formula | C29 H34 Cl4 F6 Fe N3 O P Ru |
| SMILES | [Ru]123456(Cl)([N]7=C(OCC7)[c]78[Fe]9%10%11%12%13%14%15([c]7([cH]%11[cH]%10[cH]89)[C@H](n7[n]1ccc7)C)[cH]1[cH]%15[cH]%14[cH]%13[cH]%121)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.[P](F)(F)(F)(F)(F)[F-].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 | 9.9235 ± 0.0002 Å |
| b | 14.5925 ± 0.0002 Å |
| c | 22.8391 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3307.3 ± 0.1 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 | 0.0203 |
| Residual factor for significantly intense reflections | 0.0196 |
| Weighted residual factors for significantly intense reflections | 0.0485 |
| Weighted residual factors for all reflections included in the refinement | 0.0489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
4065088.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065088.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065088.cif |
| 33153 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065085, 4065086, 4065087, 4065088, 4065089, 4065090 via cif-deposit CGI script. |
4065088.cif |
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