Information card for entry 2021288

Structure parameters

• Common name: Hydrogen dicytisinium triiodide
• Chemical name: Hydrogen bis(6-Oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium) triiodide
• Formula: C22 H31 I3 N4 O2
• Calculated formula: C22 H31 I3 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-].[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: 7.9767 ± 0.0003 Å
• b: 14.1131 ± 0.0006 Å
• c: 25.725 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2896 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes