Information card for entry 2020739

Structure parameters

• Chemical name: Diaquabis(4-cyanopyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)iron(II) 4-cyanopyridine disolvate
• Formula: C26 H20 Fe N10 O2 S2
• Calculated formula: C26 H20 Fe N10 O2 S2
• SMILES: [OH2][Fe](N=C=S)(N=C=S)([OH2])([n]1ccc(cc1)C#N)[n]1ccc(cc1)C#N.c1nccc(c1)C#N.c1cc(ccn1)C#N
• Title of publication: Crystal structure of diaquabis(4-cyanopyridine-κN)bis(thiocyanato-κN)iron(II) 4-cyanopyridine disolvate
• Authors of publication: Jochim, Aleksej; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 463
• a: 8.5376 ± 0.0004 Å
• b: 15.22 ± 0.001 Å
• c: 12.1214 ± 0.0006 Å
• α: 90°
• β: 96.195 ± 0.006°
• γ: 90°
• Cell volume: 1565.88 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes