Information card for entry 2010801

Structure parameters

• Common name: [diaquamagnesium pyrithione][dithiobis(pyridine-N-oxide)]
• Chemical name: [diaquabis(1-hydroxy-2(1H)-pyridinethiolato)magnesium(II)] [2,2'-dithiobis(pyridine-N-oxide)]
• Formula: C20 H20 Mg N4 O6 S4
• Calculated formula: C20 H20 Mg N4 O6 S4
• SMILES: c1(=S)ccccn1O[Mg]([OH2])(On1c(=S)cccc1)[OH2].S(c1ccccn1=O)Sc1ccccn1=O
• Title of publication: A host‒guest complex of diaquabis[1-hydroxy-2(1<i>H</i>)-pyridinethionato-<i>O</i>,<i>S</i>]magnesium(II) and 2,2'-dithiobis(pyridine <i>N</i>-oxide)
• Authors of publication: Bond, Andrew; Jones, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 436 - 437
• a: 8.101 ± 0.002 Å
• b: 13.564 ± 0.003 Å
• c: 21.573 ± 0.004 Å
• α: 90°
• β: 91.13 ± 0.03°
• γ: 90°
• Cell volume: 2370 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes