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Information card for entry 2242914
Preview
| Coordinates | 2242914.cif |
|---|---|
| Structure factors | 2242914.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (3a<i>SR</i>,9a<i>RS</i>)-2,3,3a,9a-Tetrahydro-1<i>H</i>-cyclopenta[4,5]\ [1,3]selenazolo[3,2-<i>a</i>]pyridinium bromide |
|---|---|
| Chemical name | 7-Selena-1λ^5^-azatricyclo[6.4.0.0^2,6^]dodeca-1(12),8,10-trien-1-ylium bromide |
| Formula | C10 H12 Br N Se |
| Calculated formula | C10 H12 Br N Se |
| SMILES | [Br-].C1CC[C@@H]2[Se]c3cccc[n+]3[C@H]12.[Br-].C1CC[C@H]2[Se]c3cccc[n+]3[C@@H]12 |
| Title of publication | Bromination of bis(pyridin-2-yl) diselenide in methylene chloride: the reaction mechanism and crystal structures of 1<i>H</i>-pyridine-2-selenenyl dibromide and its cycloadduct with cyclopentene (3a<i>SR</i>,9a<i>RS</i>)-2,3,3a,9a-tetrahydro-1<i>H</i>-cyclopenta[4,5][1,3]selenazolo[3,2-<i>a</i>]pyridinium bromide |
| Authors of publication | Matsulevich, Zhanna V.; Lukiyanova, Julia M.; Naumov, Vladimir I.; Borisova, Galina N.; Osmanov, Vladimir K.; Borisov, Alexander V.; Grishina, Maria M.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 675 - 679 |
| a | 6.3333 ± 0.0005 Å |
| b | 9.0515 ± 0.0007 Å |
| c | 9.5807 ± 0.0007 Å |
| α | 111.35 ± 0.001° |
| β | 93.657 ± 0.002° |
| γ | 93.543 ± 0.001° |
| Cell volume | 508.35 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0772 |
| Weighted residual factors for all reflections included in the refinement | 0.0803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242914.cif 2242914.hkl |
| 214790 | 2019-04-26 | cif/ hkl/ Adding structures of 2242913, 2242914 via cif-deposit CGI script. |
2242914.cif 2242914.hkl |
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Users of the data should acknowledge the original authors of the
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