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Information card for entry 4031536
Preview
| Coordinates | 4031536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H20 F12 N8 P2 Ru |
|---|---|
| Calculated formula | C16 H20 F12 N8 P2 Ru |
| SMILES | [Ru]1([N]#CC)([n]2c(N3C=1N(C=C3)C)nccc2)([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 | 11.2914 ± 0.0005 Å |
| b | 12.7244 ± 0.0006 Å |
| c | 21.4357 ± 0.0011 Å |
| α | 90° |
| β | 102.469 ± 0.004° |
| γ | 90° |
| Cell volume | 3007.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/n 1 |
| Hall space group symbol | -P 2yac |
| Residual factor for all reflections | 0.0913 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for significantly intense reflections | 0.2121 |
| Weighted residual factors for all reflections included in the refinement | 0.2322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| 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. |
4031536.cif |
| 173610 | 2016-01-06 | cif/ Updating files of 4031535, 4031536, 4031537, 4031538, 4031539 Original log message: Adding full bibliography for 4031535--4031539.cif. |
4031536.cif |
| 159065 | 2015-10-01 | cif/ Adding structures of 4031535, 4031536, 4031537, 4031538, 4031539 via cif-deposit CGI script. |
4031536.cif |
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Users of the data should acknowledge the original authors of the
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