Information card for entry 2022929

Structure parameters

• Chemical name: Tetrakis(pyridine-3-carbonitrile)dithiocyanatoiron(II)
• Formula: C26 H16 Fe N10 S2
• Calculated formula: C26 H16 Fe N10 S2
• SMILES: [Fe](N=C=S)(N=C=S)([n]1cc(ccc1)C#N)([n]1cc(ccc1)C#N)([n]1cc(ccc1)C#N)[n]1cc(ccc1)C#N
• Title of publication: Synthesis, crystal structure and properties of tetra-kis-(pyridine-3-carbo-nitrile)-dithio-cyanatoiron(II) and of diaqua-bis-(pyridine-3-carbo-nitrile)-di-thio-cyanatoiron(II) pyridine-3-carbo-nitrile monosolvate.
• Authors of publication: Näther, Christian; Müller-Meinhard, Asmus; Jess, Inke
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 11
• Pages of publication: 1093 - 1099
• a: 20.3549 ± 0.0002 Å
• b: 10.2084 ± 0.0001 Å
• c: 13.031 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2707.72 ± 0.04 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes