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Information card for entry 4106191
Preview
| Coordinates | 4106191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (kN-Acetonitrile)(h5-cyclopentadienyl)(kP-2-diphenyl- phosphanyl-6-(2,4,6-triphenylphenyl)pyridine)- (kP-tributylphosphine)ruthenium(II) hexafluorophosphate |
|---|---|
| Formula | C60 H65 F6 N2 P3 Ru |
| Calculated formula | C60 H65 F6 N2 P3 Ru |
| SMILES | [Ru]1234([cH]5[cH]4[cH]3[cH]2[cH]15)([N]#CC)([P](CCCC)(CCCC)CCCC)[P](c1ccccc1)(c1ccccc1)c1nc(ccc1)c1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Mixed Phosphane η5-CpRuCl(PR3)2 Complexes as Ambifunctional Catalysts for Anti-Markovnikov Hydration of Terminal Alkynes |
| Authors of publication | Florian Boeck; Thomas Kribber; Li Xiao; Lukas Hintermann |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 8138 - 8141 |
| a | 18.3756 ± 0.0011 Å |
| b | 14.6058 ± 0.0009 Å |
| c | 22.0886 ± 0.0013 Å |
| α | 90° |
| β | 111.729 ± 0.001° |
| γ | 90° |
| Cell volume | 5507.1 ± 0.6 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.106 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.884 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178807 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61. |
4106191.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106191.cif |
| 52982 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106191 via cif-deposit CGI script. |
4106191.cif |
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