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Information card for entry 2021624
Preview
| Coordinates | 2021624.cif |
|---|---|
| Structure factors | 2021624.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Hydroxy-1,4-diazepane-1,4-diium dibromide |
|---|---|
| Formula | C5 H14 Br2 N2 O |
| Calculated formula | C5 H14 Br2 N2 O |
| SMILES | C1(C[NH2+]CC[NH2+]C1)O.[Br-].[Br-] |
| Title of publication | HBr or not HBr? That is the question: crystal structure of 6-hydroxy-1,4-diazepane-1,4-diium dibromide redetermined |
| Authors of publication | Piontek, Mateusz; Morgenstern, Bernd; Steinbrück, Nils; Oberhausen, Bastian; Kickelbick, Guido; Hegetschweiler, Kaspar |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 7.7005 ± 0.0004 Å |
| b | 9.2774 ± 0.0005 Å |
| c | 12.6853 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 906.25 ± 0.08 Å3 |
| Cell temperature | 142 ± 2 K |
| Ambient diffraction temperature | 142 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0594 |
| Weighted residual factors for all reflections included in the refinement | 0.0632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.932 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021624.cif 2021624.hkl |
| 215244 | 2019-05-17 | cif/ hkl/ Adding structures of 2021624 via cif-deposit CGI script. |
2021624.cif 2021624.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.