Information card for entry 2244120

Structure parameters

• Chemical name: Tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II)
• Formula: C26 H28 Fe N6 S2
• Calculated formula: C26 H28 Fe N6 S2
• SMILES: C(=N[Fe]([n]1cc(ccc1)C)([n]1cc(ccc1)C)(N=C=S)([n]1cc(ccc1)C)[n]1cc(ccc1)C)=S
• Title of publication: Syntheses, crystal structures and properties of tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II) and tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II)
• Authors of publication: Ceglarska, Magdalena; Krebs, Christoph; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 7
• Pages of publication: 755 - 760
• a: 17.3733 ± 0.0001 Å
• b: 8.94119 ± 0.00005 Å
• c: 17.24862 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2679.37 ± 0.03 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes