Information card for entry 2221114

Structure parameters

• Chemical name: <i>catena</i>-Poly[bis[<i>cis</i>-dipyrimidine-<i>trans</i>- dithiocyanatoiron(II)]-di-μ-pyrimidine-[<i>trans</i>-dithiocyanatoiron(II)]- di-μ-pyrimidine]
• Formula: C38 H32 Fe3 N22 S6
• Calculated formula: C38 H32 Fe3 N22 S6
• SMILES: [Fe]1([n]2cnccc2)([n]2cnccc2)(N=C=S)(N=C=S)[n]2c[n](ccc2)[Fe](N=C=S)(N=C=S)([n]2c[n](ccc2)[Fe]([n]2cnccc2)([n]2cnccc2)([n]2cnccc2)(N=C=S)N=C=S)([n]2c[n](ccc2)[Fe]([n]2cnccc2)([n]2cnccc2)([n]2cnccc2)(N=C=S)N=C=S)[n]2c[n](ccc2)[Fe]([n]2cnccc2)([n]2cnccc2)(N=C=S)(N=C=S)[n]2c[n](ccc2)[Fe](N=C=S)(N=C=S)[n]2c[n]1ccc2
• Title of publication: <i>catena</i>-Poly[bis[<i>cis</i>-dipyrimidine-<i>trans</i>-dithiocyanatoiron(II)]-di-μ-pyrimidine-[<i>trans</i>-dithiocyanatoiron(II)]-di-μ-pyrimidine]
• Authors of publication: Wriedt, Mario; Sellmer, Sina; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: m296 - m297
• a: 18.256 ± 0.001 Å
• b: 16.2855 ± 0.0009 Å
• c: 8.2765 ± 0.0004 Å
• α: 90°
• β: 100.042 ± 0.007°
• γ: 90°
• Cell volume: 2423 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes