Information card for entry 2229406

Structure parameters

• Chemical name: 1,4-Diazoniabicyclo[2.2.2]octane hexaaquamagnesium bis(sulfate)
• Formula: C6 H26 Mg N2 O14 S2
• Calculated formula: C6 H26 Mg N2 O14 S2
• SMILES: C1[NH+]2CC[NH+](C1)CC2.[O-]S(=O)(=O)[O-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O=S(=O)([O-])[O-]
• Title of publication: 1,4-Diazoniabicyclo[2.2.2]octane hexaaquamagnesium bis(sulfate)
• Authors of publication: Zheng, Wen-Ni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: m344
• a: 14.968 ± 0.003 Å
• b: 9.186 ± 0.0018 Å
• c: 14.334 ± 0.003 Å
• α: 90°
• β: 117.12 ± 0.03°
• γ: 90°
• Cell volume: 1754.2 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes