Information card for entry 2237599

Structure parameters

• Chemical name: Diaquabis[bis(pyrazin-2-yl) sulfide-κ<i>N</i>^4^]bis(thiocyanato-κ<i>N</i>)iron(II) monohydrate
• Formula: C18 H18 Fe N10 O3 S4
• Calculated formula: C18 H18 Fe N10 O3 S4
• SMILES: C(=N[Fe]([OH2])([n]1cc(Sc2cnccn2)ncc1)(N=C=S)([OH2])[n]1cc(Sc2cnccn2)ncc1)=S.O
• Title of publication: Diaquabis[bis(pyrazin-2-yl) sulfide-κ<i>N</i>^4^]bis(thiocyanato-κ<i>N</i>)iron(II) monohydrate
• Authors of publication: Wöhlert, Susanne; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: m196
• a: 11.511 ± 0.0008 Å
• b: 15.8583 ± 0.0009 Å
• c: 14.8025 ± 0.0012 Å
• α: 90°
• β: 109.77 ± 0.008°
• γ: 90°
• Cell volume: 2542.9 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes