Information card for entry 2241329

Structure parameters

• Chemical name: Triaqua(2,6-dimethylpyrazine-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)manganese(II) 2,5-dimethylpyrazine disolvate
• Formula: C20 H30 Mn N8 O3 S2
• Calculated formula: C20 H30 Mn N8 O3 S2
• SMILES: C(=N[Mn]([OH2])([OH2])([n]1cc(C)nc(c1)C)(N=C=S)[OH2])=S.c1(cnc(cn1)C)C.c1(cnc(cn1)C)C
• Title of publication: Crystal structure of triaqua(2,6-dimethylpyrazine-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)manganese(II) 2,5-dimethylpyrazine disolvate
• Authors of publication: Suckert, Stefan; Wöhlert, Susanne; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: m223 - m224
• a: 15.365 ± 0.001 Å
• b: 27.963 ± 0.0014 Å
• c: 7.0816 ± 0.0005 Å
• α: 90°
• β: 93.59 ± 0.03°
• γ: 90°
• Cell volume: 3036.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No