Information card for entry 2205685

Structure parameters

• Chemical name: Tetra-aqua-bis(isothiocyanate)-manganese(II) bis(2-methylpyrazine-1,4-dioxide)
• Formula: C12 H20 Mn N6 O8 S2
• Calculated formula: C12 H20 Mn N6 O8 S2
• SMILES: c1c(C)n(ccn1=O)=O.C(=N[Mn](N=C=S)([OH2])([OH2])([OH2])[OH2])=S.c1c(C)n(ccn1=O)=O
• Title of publication: Tetraaquabis(isothiocyanato)manganese(II) bis(2-methylpyrazine-1,4-dioxide)
• Authors of publication: Wen, Xu; Shi, Jing Min; Xia, Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m854 - m855
• a: 17.027 ± 0.006 Å
• b: 6.828 ± 0.003 Å
• c: 10.126 ± 0.004 Å
• α: 90°
• β: 111.844 ± 0.004°
• γ: 90°
• Cell volume: 1092.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes