Information card for entry 2212071

Structure parameters

• Chemical name: Diaquabis[4-(3-pyridyl)-1H-1,2,4-triazole]dithiocyanatomanganese(II)
• Formula: C16 H16 Mn N10 O2 S2
• Calculated formula: C16 H16 Mn N10 O2 S2
• SMILES: [Mn]([OH2])([OH2])(N=C=S)(N=C=S)([n]1cccc(n2cnnc2)c1)[n]1cccc(n2cnnc2)c1
• Title of publication: Diaquabis[4-(3-pyridyl)-1<i>H</i>-1,2,4-triazole]dithiocyanatomanganese(II)
• Authors of publication: Li, Hui; Li, Chang-Jin; Hu, Zhi-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m407 - m408
• a: 9.829 ± 0.003 Å
• b: 10.15 ± 0.003 Å
• c: 10.826 ± 0.003 Å
• α: 88.111 ± 0.004°
• β: 74.483 ± 0.004°
• γ: 85.562 ± 0.005°
• Cell volume: 1037.5 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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 all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes