Information card for entry 2225663

Structure parameters

• Chemical name: 2-[(<i>R</i>)-Hydroxy(6-methoxyquinolinium-4-yl)methyl]-8-vinyl-1- azoniabicyclo[2.2.2]octane tetrachloridoferrate(III) chloride monohydrate
• Formula: C20 H28 Cl5 Fe N2 O3
• Calculated formula: C20 H28 Cl5 Fe N2 O3
• SMILES: c1cc(c2c(ccc(c2)OC)[nH+]1)[C@H]([C@@H]1C[C@@H]2CC[NH+]1C[C@@H]2C=C)O.[Cl-].Cl[Fe](Cl)(Cl)[Cl-].O
• Title of publication: 2-[(<i>R</i>)-Hydroxy(6-methoxyquinolinium-4-yl)methyl]-8-vinyl-1-azoniabicyclo[2.2.2]octane tetrachloridoferrate(III) chloride monohydrate
• Authors of publication: Chen, Li-Zhuang; Huang, Mei-Na
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m377
• a: 6.6838 ± 0.001 Å
• b: 18.843 ± 0.002 Å
• c: 10.8716 ± 0.001 Å
• α: 90°
• β: 104.918 ± 0.017°
• γ: 90°
• Cell volume: 1323.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes