Information card for entry 2021287

Structure parameters

• 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 ų
• 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