Information card for entry 2229144

Structure parameters

• Chemical name: Diaquabis[5-(1-oxidopyridin-1-ium-2-yl)-1,2,3,4-tetrazolido]manganese(II) dihydrate
• Formula: C12 H16 Mn N10 O6
• Calculated formula: C12 H16 Mn N10 O6
• SMILES: c12c3ccccn3=[O][Mn]3(n1nnn2)([OH2])(n1c(c2ccccn2=[O]3)nnn1)[OH2].O.O
• Title of publication: Diaquabis[5-(1-oxidopyridin-1-ium-2-yl)-1,2,3,4-tetrazolido]manganese(II) dihydrate
• Authors of publication: Gao, Feng; Yao, Chang-Sheng; Lu, Zai-Sheng; Shi, Yan-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m213
• a: 6.4808 ± 0.0013 Å
• b: 12.034 ± 0.002 Å
• c: 12.787 ± 0.004 Å
• α: 90°
• β: 116.24 ± 0.02°
• γ: 90°
• Cell volume: 894.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes