Information card for entry 2022930

Structure parameters

• Chemical name: Diaquabis(pyridine-3-carbonitrile)dithiocyanatoiron(II) pyridine-3-carbonitrile monosolvate
• Formula: C26 H20 Fe N10 O2 S2
• Calculated formula: C26 H20 Fe N10 O2 S2
• 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: 8.1065 ± 0.0001 Å
• b: 8.288 ± 0.0001 Å
• c: 11.4347 ± 0.0002 Å
• α: 84.765 ± 0.001°
• β: 77.787 ± 0.001°
• γ: 70.826 ± 0.001°
• Cell volume: 709.021 ± 0.018 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes