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Information card for entry 4515796
Preview
| Coordinates | 4515796.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H14 F N3 |
|---|---|
| Calculated formula | C14 H14 F N3 |
| SMILES | Fc1c(Nc2ncccn2)c(ccc1)C1CCC1 |
| Title of publication | Bimetallic Nickel Complexes for Aniline C‒H Alkylations |
| Authors of publication | Ghorai, Debasish; Finger, Lars H.; Zanoni, Giuseppe; Ackermann, Lutz |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 11657 |
| a | 13.3888 ± 0.0013 Å |
| b | 8.0065 ± 0.0008 Å |
| c | 22.9811 ± 0.0017 Å |
| α | 90° |
| β | 95.656 ± 0.003° |
| γ | 90° |
| Cell volume | 2451.5 ± 0.4 Å3 |
| Cell temperature | 103 K |
| Ambient diffraction temperature | 103 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1263 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225912 (current) | 2019-11-10 | cif/ Adding structures of 4515796 via cif-deposit CGI script. |
4515796.cif |
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Users of the data should acknowledge the original authors of the
structural data.