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Information card for entry 4516853
Preview
| Coordinates | 4516853.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H11 Br2 N |
|---|---|
| Calculated formula | C13 H11 Br2 N |
| SMILES | BrC(=C\c1[nH+]cccc1)/c1ccccc1.[Br-] |
| Title of publication | Hydrohalogenation of Ethynylpyridines Involving Nucleophilic Attack of a Halide Ion. |
| Authors of publication | Muragishi, Kengo; Asahara, Haruyasu; Nishiwaki, Nagatoshi |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 1265 - 1272 |
| a | 7.51 ± 0.005 Å |
| b | 18.28 ± 0.006 Å |
| c | 9.683 ± 0.004 Å |
| α | 90° |
| β | 107.65 ± 0.04° |
| γ | 90° |
| Cell volume | 1266.7 ± 1.1 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.1793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239592 (current) | 2019-11-24 | cif/ Adding structures of 4516853 via cif-deposit CGI script. |
4516853.cif |
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Users of the data should acknowledge the original authors of the
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