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Information card for entry 2019281
Preview
| Coordinates | 2019281.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | (S)-[Ru^II^(H)~2~(N-(pyridine-2-ylmethyl)(tropNH)(PPh~3~)].THF |
|---|---|
| Chemical name | Dihydrido[(η-10,11)-(<i>SR</i>)<i>N</i>-(pyridine-2-ylmethyl-κ<i>N</i>)-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-amine](triphenylphosphane-κ<i>P</i>)ruthenium(II) tetrahydrofuran monosolvate |
| Formula | C43 H43 N2 O P Ru |
| Calculated formula | C43 H43 N2 O P Ru |
| SMILES | [RuH2]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)[NH](C4c5c([CH]2=[CH]3c2c4cccc2)cccc5)Cc2[n]1cccc2.O1CCCC1 |
| Title of publication | Ru^II^‒hydride‒<i>trop</i> complexes: X-ray single-crystal determination and quantum-chemical calculations |
| Authors of publication | Santiso-Quinones, Gustavo; Rodriguez-Lugo, Rafael; Sacchetti, Vittorio; Grützmacher, Hansjörg |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | 1421 - 1426 |
| a | 10.6656 ± 0.0008 Å |
| b | 11.8605 ± 0.0009 Å |
| c | 14.6067 ± 0.0011 Å |
| α | 108.659 ± 0.001° |
| β | 92.297 ± 0.001° |
| γ | 99.04 ± 0.001° |
| Cell volume | 1720.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0418 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019281.cif |
| 92098 | 2014-01-12 | cif/ Adding structures of 2019281, 2019282, 2019283 via cif-deposit CGI script. |
2019281.cif |
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Users of the data should acknowledge the original authors of the
structural data.