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Information card for entry 2022294
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| Coordinates | 2022294.cif |
|---|---|
| Structure factors | 2022294.hkl |
| Original IUCr paper | HTML |
| Common name | 5-Bromourotropinium bromide |
|---|---|
| Chemical name | 1-(5-Bromopentyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane bromide |
| Formula | C11 H22 Br2 N4 |
| Calculated formula | C11 H22 Br2 N4 |
| SMILES | [Br-].BrCCCCC[N+]12CN3CN(C2)CN(C1)C3 |
| Title of publication | Crystal structure and halogen‒hydrogen bonding of a Delépine reaction intermediate |
| Authors of publication | Mulrooney, David Z. T.; Müller-Bunz, Helge; Keene, Tony D. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 1 - 4 |
| a | 8.7897 ± 0.0002 Å |
| b | 14.8937 ± 0.0003 Å |
| c | 11.1294 ± 0.0002 Å |
| α | 90° |
| β | 101.742 ± 0.002° |
| γ | 90° |
| Cell volume | 1426.47 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| 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 | 0.031 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0593 |
| Weighted residual factors for all reflections included in the refinement | 0.0625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259555 (current) | 2020-12-05 | cif/ hkl/ Adding structures of 2022294 via cif-deposit CGI script. |
2022294.cif 2022294.hkl |
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Users of the data should acknowledge the original authors of the
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