Information card for entry 2226708

Structure parameters

• Chemical name: Bis(2-amino-3<i>H</i>-benzothiazolium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)cobaltate(II) hexahydrate
• Formula: C30 H42 Co N4 O16 S2
• Calculated formula: C30 H42 Co N4 O16 S2
• SMILES: [C@@H]12[C@H]3C(=O)O[Co]45(OC1=O)(OC(=O)[C@@H]1[C@H]6CC[C@@H]([C@@H]1C(=O)O4)[O]56)[O]1[C@H]3CC[C@H]21.c1cccc2[nH+]c(N)sc12.O.O.O.c1cccc2[nH+]c(N)sc12.O.O.O
• Title of publication: Bis(2-amino-3<i>H</i>-benzothiazolium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)cobaltate(II) hexahydrate
• Authors of publication: Wang, Na; Lin, Qiu-Yue; Feng, Jie; Li, Shi-Kun; Zhao, Jun-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m763 - m764
• a: 6.6924 ± 0.0004 Å
• b: 10.1294 ± 0.0005 Å
• c: 13.186 ± 0.0007 Å
• α: 90.094 ± 0.004°
• β: 91.112 ± 0.004°
• γ: 99.314 ± 0.004°
• Cell volume: 881.92 ± 0.08 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: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes