Information card for entry 2234652

Structure parameters

• Chemical name: Bis(2-aminobenzothiazol-3-ium) bis(7-oxabicyclo[2.2.1]heptane-2,3- dicarboxylato-κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)zincate hexahydrate
• Formula: C30 H42 N4 O16 S2 Zn
• Calculated formula: C30 H42 N4 O16 S2 Zn
• SMILES: [C@@H]12[C@H]3C(=O)O[Zn]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-aminobenzothiazol-3-ium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)zincate hexahydrate
• Authors of publication: Zhang, Fan; Lv, Tian-Xi; Feng, Jie; Lin, Qiu-Yue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m684
• a: 6.6983 ± 0.0007 Å
• b: 10.1497 ± 0.0011 Å
• c: 13.2082 ± 0.0014 Å
• α: 90.172 ± 0.007°
• β: 91.097 ± 0.007°
• γ: 99.251 ± 0.007°
• Cell volume: 886.11 ± 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: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes