Information card for entry 2207706

Structure parameters

• Chemical name: Diaquabis(2,3-dimethylpyrazine 1,4-dioxide-κO)bis(thiocyanato- κN)manganese(II) dihydrate
• Formula: C14 H24 Mn N6 O8 S2
• Calculated formula: C14 H24 Mn N6 O8 S2
• SMILES: C(=N[Mn]([O]=n1c(C)c(C)n(cc1)=O)([OH2])(N=C=S)([O]=n1c(C)c(C)n(cc1)=O)[OH2])=S.O.O
• Title of publication: Diaquabis(2,3-dimethylpyrazine 1,4-dioxide-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)manganese(II) dihydrate
• Authors of publication: Wu, Chang-Ju; Zhang, Xia; Liu, Lian-Dong; Shi, Jing-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: m2590 - m2591
• a: 11.766 ± 0.003 Å
• b: 6.7824 ± 0.0019 Å
• c: 14.429 ± 0.004 Å
• α: 90°
• β: 100.099 ± 0.004°
• γ: 90°
• Cell volume: 1133.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes