Information card for entry 2021292

Structure parameters

• Common name: Cytisinediium dichloride trihydrate
• Chemical name: 6-Oxidaniumylidene-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-ium dichloride trihydrate
• Formula: C11 H22 Cl2 N2 O4
• Calculated formula: C11 H22 Cl2 N2 O4
• SMILES: [n+]12c(O)cccc1[C@@H]1C[C@H](C2)C[NH2+]C1.[Cl-].[Cl-].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: 7.3551 ± 0.0003 Å
• b: 16.5198 ± 0.0005 Å
• c: 7.4476 ± 0.0003 Å
• α: 90°
• β: 119.027 ± 0.006°
• γ: 90°
• Cell volume: 791.25 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0345
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes