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Information card for entry 4031537
Preview
| Coordinates | 4031537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H31 F12 N9 O0 P2 Ru |
|---|---|
| Calculated formula | C29 H31 F12 N9 P2 Ru |
| SMILES | [Ru]12([n]3c(CN4C=2N(Cc2[n]1cccc2)c1ccccc41)cccc3)([N]#CC)([N]#CC)[N]#CC.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Synthesis and structures of ruthenium-NHC complexes and their catalysis in hydrogen transfer reaction. |
| Authors of publication | Chen, Chao; Lu, Chunxin; Zheng, Qing; Ni, Shengliang; Zhang, Min; Chen, Wanzhi |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 11 |
| Pages of publication | 1786 - 1795 |
| a | 11.4695 ± 0.0012 Å |
| b | 13.1322 ± 0.0014 Å |
| c | 13.7721 ± 0.0014 Å |
| α | 97.701 ± 0.001° |
| β | 103.213 ± 0.001° |
| γ | 94.057 ± 0.001° |
| Cell volume | 1990.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.0984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031537.cif |
| 173610 | 2016-01-06 | cif/ Updating files of 4031535, 4031536, 4031537, 4031538, 4031539 Original log message: Adding full bibliography for 4031535--4031539.cif. |
4031537.cif |
| 159065 | 2015-10-01 | cif/ Adding structures of 4031535, 4031536, 4031537, 4031538, 4031539 via cif-deposit CGI script. |
4031537.cif |
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Users of the data should acknowledge the original authors of the
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