Information card for entry 2227651

Structure parameters

• Chemical name: <i>catena</i>-Poly[(<i>E</i>)-4,4'-(ethene-1,2-diyl)dipyridinium [[bis(thiocyanato-κ<i>N</i>)ferrate(II)]-di-μ-thiocyanato- κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]]
• Formula: C16 H12 Fe N6 S4
• Calculated formula: C16 H12 Fe N6 S4
• SMILES: [Fe]1(N=C=S)(N=C=S)SC#[N][Fe](SC#N)(SC#[N]1)(N=C=S)(N=C=S)N=C=S.[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1.[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1
• Title of publication: <i>catena</i>-Poly[(<i>E</i>)-4,4'-(ethene-1,2-diyl)dipyridinium [[bis(thiocyanato-κ<i>N</i>)ferrate(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]]
• Authors of publication: Wöhlert, Susanne; Wriedt, Mario; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1256
• a: 5.736 ± 0.0002 Å
• b: 11.5093 ± 0.0004 Å
• c: 15.0971 ± 0.0006 Å
• α: 90°
• β: 96.562 ± 0.003°
• γ: 90°
• Cell volume: 990.14 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes