Information card for entry 2203014

Structure parameters

• Chemical name: Poly[[aqua(1-aza-4-azoniabicyclo[2.2.2]octane)cadmate(II)]-μ-5- sulfoisophthalato]
• Formula: C14 H18 Cd N2 O8 S
• Calculated formula: C14 H18 Cd N2 O8 S
• SMILES: [Cd]123(OC(=O)c4cc(cc(S(=O)(=O)O[Cd](OC(=O)c5cc(cc(S(=O)(=O)O1)c5)C1=[O][Cd]5(O1)(OS(=O)(=O)c1cc(cc(C(=O)O[Cd]([OH2])([N]67CC[NH+](CC6)CC7)OS(=O)(=O)c6cc(cc(C(=O)O5)c6)C(=O)[O-])c1)C(=[O]2)O3)([OH2])[N]12CC[NH+](CC1)CC2)([OH2])[N]12CC[NH+](CC1)CC2)c4)C(=O)[O-])([OH2])[N]12CC[NH+](CC1)CC2
• Title of publication: Poly[[aqua(1-aza-4-azoniabicyclo[2.2.2]octane)cadmate(II)]-μ-5-sulfatoisophthalato]
• Authors of publication: Tao, Jun; Yin, Xin; Huang, Rong-Bin; Zheng, Lan-Sun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: m473 - m475
• a: 18.5885 ± 0.0008 Å
• b: 8.8265 ± 0.0004 Å
• c: 21.7607 ± 0.0009 Å
• α: 90°
• β: 113.408 ± 0.001°
• γ: 90°
• Cell volume: 3276.5 ± 0.2 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: 0.031
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes