Information card for entry 2235279

Structure parameters

• Chemical name: Bis(2-amino-1,3-benzothiazol-3-ium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)cadmate hexahydrate
• Formula: C30 H42 Cd N4 O16 S2
• Calculated formula: C30 H42 Cd N4 O16 S2
• SMILES: [C@H]12[C@@H]3C(=O)O[Cd]45(OC1=O)(OC(=O)[C@@H]1[C@H]6CC[C@@H]([C@@H]1C(=O)O4)[O]56)[O]1[C@H]2CC[C@H]31.c12sc([nH+]c2cccc1)N.O.O.O.c12sc([nH+]c2cccc1)N.O.O.O
• Title of publication: Bis(2-amino-1,3-benzothiazol-3-ium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)cadmate hexahydrate
• Authors of publication: Zhang, Fan; Lin, Qiu-Yue; Chen, Ling-Ling; Ke, Jun-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: m818
• a: 6.699 ± 0.0008 Å
• b: 10.3103 ± 0.001 Å
• c: 13.0979 ± 0.0013 Å
• α: 89.039 ± 0.007°
• β: 89.004 ± 0.007°
• γ: 82.062 ± 0.007°
• Cell volume: 895.76 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes