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Information card for entry 4516710
Preview
| Coordinates | 4516710.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H21 F3 N4 Ni O3 S |
|---|---|
| Calculated formula | C18 H21 F3 N4 Ni O3 S |
| SMILES | [Ni]12345(c6c(c7cccc[n]17)[n+](nn6CCCC)C)[cH]1[cH]2[cH]3[cH]4[cH]51.O=S(=O)([O-])C(F)(F)F |
| Title of publication | Synthesis of Triazolylidene Nickel Complexes and Their Catalytic Application in Selective Aldehyde Hydrosilylation |
| Authors of publication | Wei, Yingfei; Liu, Shi-Xia; Mueller-Bunz, Helge; Albrecht, Martin |
| Journal of publication | ACS Catalysis |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 8192 |
| a | 14.416 ± 0.0002 Å |
| b | 11.0236 ± 0.0002 Å |
| c | 25.901 ± 0.0004 Å |
| α | 90° |
| β | 98.801 ± 0.002° |
| γ | 90° |
| Cell volume | 4067.62 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239477 (current) | 2019-11-24 | cif/ Adding structures of 4516708, 4516709, 4516710 via cif-deposit CGI script. |
4516710.cif |
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Users of the data should acknowledge the original authors of the
structural data.