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Information card for entry 1553973
Preview
| Coordinates | 1553973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H10 Br N O |
|---|---|
| Calculated formula | C12 H10 Br N O |
| SMILES | Brc1cc(ccc1OC)c1ccccn1 |
| Title of publication | Highly meta-selective halogenation of 2-phenylpyridine with a ruthenium(i) catalyst |
| Authors of publication | Reddy, Ganapam Manohar; Rao, Naidu Sambasiva; Maheswaran, H. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | 1118 |
| a | 12.062 ± 0.003 Å |
| b | 4.0452 ± 0.0009 Å |
| c | 21.707 ± 0.005 Å |
| α | 90° |
| β | 90.12 ± 0.02° |
| γ | 90° |
| Cell volume | 1059.2 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1009 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.776 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553973.cif |
| 236224 | 2019-11-24 | cif/ Adding structures of 1553973 via cif-deposit CGI script. |
1553973.cif |
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Users of the data should acknowledge the original authors of the
structural data.