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Information card for entry 2022628
Preview
| Coordinates | 2022628.cif |
|---|---|
| Structure factors | 2022628.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-Diethynylpyridine–<i>N</i>-bromosuccinimide (1/1) |
|---|---|
| Formula | C13 H9 Br N2 O2 |
| Calculated formula | C13 H9 Br N2 O2 |
| SMILES | BrN1C(=O)CCC1=O.n1cc(cc(C#C)c1)C#C |
| Title of publication | Co-operative halogen bonds and nonconventional <i>sp</i>-C—H···O hydrogen bonds in 1:1 cocrystals formed between diethynylpyridines and <i>N</i>-halosuccinimides |
| Authors of publication | Bosch, Eric; Bowling, Nathan P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 7 |
| a | 10.2264 ± 0.0009 Å |
| b | 5.3123 ± 0.0005 Å |
| c | 23.281 ± 0.002 Å |
| α | 90° |
| β | 92.048 ± 0.001° |
| γ | 90° |
| Cell volume | 1263.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276425 (current) | 2022-06-30 | cif/ hkl/ Adding structures of 2022626, 2022627, 2022628 via cif-deposit CGI script. |
2022628.cif 2022628.hkl |
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Users of the data should acknowledge the original authors of the
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