Information card for entry 8106468

Structure parameters

• Chemical name: 3-((1<i>R</i>,2<i>S</i>)-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium tetrachloridocobaltate(II) monohydrate
• Formula: C10 H18 Cl4 Co N2 O
• Calculated formula: C10 H18 Cl4 Co N2 O
• SMILES: [Co](Cl)(Cl)([Cl-])[Cl-].O.[nH+]1cccc(c1)[C@H]1[NH+](CCC1)C
• Title of publication: The crystal structure of 3-((1R,2S)-1-methylpyrrolidin-1-ium-2-yl)pyridin-1-ium tetrachloridocobaltate(II) monohydrate, C10H18Cl4CoN2O
• Authors of publication: Reiss, Guido J.; Sergeeva, Alena
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 159 - 161
• a: 7.0057 ± 0.0003 Å
• b: 7.4317 ± 0.0003 Å
• c: 29.251 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1522.93 ± 0.11 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.2 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: 0.038
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No