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Information card for entry 2021289
Preview
Coordinates | 2021289.cif |
---|---|
Structure factors | 2021289.hkl |
Original IUCr paper | HTML |
Common name | Hydrogen dicytisinium triiodide diiodide |
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Chemical name | Hydrogen bis(6-oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium) triiodide diiodide |
Formula | C22 H31 I5 N4 O2 |
Calculated formula | C22 H31 I5 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.[I-].II.[I-].[I-] |
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 | 7.8269 ± 0.0002 Å |
b | 19.3211 ± 0.0006 Å |
c | 19.9592 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3018.32 ± 0.14 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 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 | 0.0351 |
Residual factor for significantly intense reflections | 0.0288 |
Weighted residual factors for significantly intense reflections | 0.0501 |
Weighted residual factors for all reflections included in the refinement | 0.0525 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
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Users of the data should acknowledge the original authors of the
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