Information card for entry 2021291

Structure parameters

• Common name: Cytisinediium bis(perchlorate)
• Chemical name: 6-Oxidaniumylidene-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium bis(perchlorate)
• Formula: C11 H16 Cl2 N2 O9
• Calculated formula: C11 H16 Cl2 N2 O9
• SMILES: [n+]12c(O)cccc1[C@@H]1C[C@H](C2)C[NH2+]C1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 8.0018 ± 0.0013 Å
• b: 11.7602 ± 0.0016 Å
• c: 16.421 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1545.3 ± 0.4 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 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: 0.1127
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes