Information card for entry 8105307

Structure parameters

• Common name: Nicotin-1,1'-diium tetrachloridozincate(II) monohydrate
• Chemical name: 3-((1<i>R</i>,2<i>S</i>)-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium tetrachloridozincate(II) monohydrate
• Formula: C10 H18 Cl4 N2 O Zn
• Calculated formula: C10 H18 Cl4 N2 O Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[nH+]1cc(ccc1)[C@H]1[NH+](CCC1)C.O
• Title of publication: The crystal structure of 3-((1R,2S)-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium tetrachloridozincate(II) monohydrate, C10H18Cl4ZnN2O
• Authors of publication: Reiss, Guido J.; Sergeeva, Alena
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 851 - 854
• a: 7.0752 ± 0.0001 Å
• b: 7.5085 ± 0.0001 Å
• c: 29.3383 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1558.57 ± 0.04 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• 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: 0.0352
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No