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Information card for entry 1550293
Preview
| Coordinates | 1550293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H17 Br N2 Ni O |
|---|---|
| Calculated formula | C20 H17 Br N2 Ni O |
| SMILES | Br[Ni]1([n]2cccc3ccc4ccc[n]1c4c23)c1c(cc(OC)cc1)C |
| Title of publication | Nickel-catalyzed Cyanation of Aryl Halides and Triflates Using Acetonitrile via the C—CN Bond Cleavage Assisted by 1,4-Bis(trimethylsilyl)-2,3,5,6-tetramethyl-1,4-dihydropyrazine |
| Authors of publication | Ueda, Yohei; Tsujimoto, Nagataka; Yurino, Taiga; Tsurugi, Hayato; Mashima, Kazushi |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 11.964 ± 0.013 Å |
| b | 20.02 ± 0.02 Å |
| c | 7.423 ± 0.011 Å |
| α | 90° |
| β | 90.11 ± 0.04° |
| γ | 90° |
| Cell volume | 1778 ± 4 Å3 |
| Cell temperature | 113 K |
| Ambient diffraction temperature | 113 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1249 |
| Residual factor for significantly intense reflections | 0.0728 |
| Weighted residual factors for significantly intense reflections | 0.162 |
| Weighted residual factors for all reflections included in the refinement | 0.1807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.921 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212185 (current) | 2018-11-27 | cif/ Adding structures of 1550293 via cif-deposit CGI script. |
1550293.cif |
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