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Information card for entry 2021287
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| Coordinates | 2021287.cif |
|---|---|
| Structure factors | 2021287.hkl |
| Original IUCr paper | HTML |
| Common name | Hydrogen dicytisinium tribromide |
|---|---|
| Chemical name | Hydrogen bis(6-oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium) tribromide |
| Formula | C22 H31 Br3 N4 O2 |
| Calculated formula | C22 H31 Br3 N4 O2 |
| SMILES | [n+]12c(O)cccc1[C@@H]1C[C@H](C2)C[NH2+]C1.n12c(=O)cccc1[C@@H]1C[C@H](C2)C[NH2+]C1.[Br-].[Br-].[Br-] |
| Title of publication | Different cationic forms of (‒)-cytisine in the crystal structures of its simple inorganic salts |
| Authors of publication | Owczarzak, Agata; Przybył, Anna K.; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| a | 10.78898 ± 0.00014 Å |
| b | 7.84934 ± 0.00011 Å |
| c | 14.37986 ± 0.00017 Å |
| α | 90° |
| β | 97.4435 ± 0.0012° |
| γ | 90° |
| Cell volume | 1207.52 ± 0.03 Å3 |
| Cell temperature | 130 ± 1 K |
| Ambient diffraction temperature | 130 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0233 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.0641 |
| Weighted residual factors for all reflections included in the refinement | 0.0641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211615 (current) | 2018-10-25 | cif/ hkl/ Adding structures of 2021280, 2021281, 2021282, 2021283, 2021284, 2021285, 2021286, 2021287, 2021288, 2021289, 2021290, 2021291, 2021292 via cif-deposit CGI script. |
2021287.cif 2021287.hkl |
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Users of the data should acknowledge the original authors of the
structural data.