Information card for entry 2226707

Structure parameters

• Chemical name: Bis(2-amino-3<i>H</i>-benzothiazolium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)manganate(II) hexahydrate
• Formula: C30 H42 Mn N4 O16 S2
• Calculated formula: C30 H42 Mn N4 O16 S2
• SMILES: C1(=O)O[Mn]234(OC(=O)[C@@H]5[C@H]6CC[C@@H]([C@H]15)[O]36)OC(=O)[C@H]1[C@@H]3CC[C@H]([C@H]1C(=O)O2)[O]43.c12sc([nH+]c2cccc1)N.O.O.O.c12sc([nH+]c2cccc1)N.O.O.O
• Title of publication: Bis(2-amino-3<i>H</i>-benzothiazolium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)manganate(II) hexahydrate
• Authors of publication: Wang, Na; Wen, Yi-Hang; Lin, Qiu-Yue; Feng, Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m762
• a: 6.6937 ± 0.0001 Å
• b: 10.2209 ± 0.0001 Å
• c: 13.1163 ± 0.0002 Å
• α: 89.527 ± 0.001°
• β: 88.831 ± 0.001°
• γ: 81.514 ± 0.001°
• Cell volume: 887.34 ± 0.02 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: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes