Information card for entry 2235012

Structure parameters

• Chemical name: 1,4-diazoniabicyclo[2.2.2]octane hexaaquacadmium bis(sulfate)
• Formula: C6 H26 Cd N2 O14 S2
• Calculated formula: C6 H26 Cd N2 O14 S2
• SMILES: [Cd]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[NH+]12CC[NH+](CC1)CC2
• Title of publication: A new dabco-templated metal sulfate: 1,4-diazoniabicyclo[2.2.2]octane hexaaquacadmium bis(sulfate)
• Authors of publication: Wang, Bi-Qin; Yan, Hai-Biao; Fang, Ci-Jun; Zhang, Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m759 - m760
• a: 12.201 ± 0.002 Å
• b: 12.461 ± 0.003 Å
• c: 12.377 ± 0.003 Å
• α: 90°
• β: 105.1 ± 0.03°
• γ: 90°
• Cell volume: 1816.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes