Information card for entry 2018685

Structure parameters

• Chemical name: [bis(pyridin-2-ylmethyl)(quinolin-2-ylmethyl)amine- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']bis(thiocyanato- κ<i>S</i>)iron(II)
• Formula: C24 H20 Fe N6 S2
• Calculated formula: C24 H20 Fe N6 S2
• SMILES: [Fe]123([n]4ccccc4C[N]3(Cc3[n]1cccc3)Cc1[n]2c2ccccc2cc1)(N=C=S)N=C=S
• Title of publication: Magnetic properties of a mononuclear iron(II) complex with a typical FeN~6~ coordination octahedron
• Authors of publication: Yu, Fan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: m287 - m290
• a: 12.2292 ± 0.0007 Å
• b: 11.835 ± 0.0006 Å
• c: 16.9729 ± 0.0008 Å
• α: 90°
• β: 95.293 ± 0.005°
• γ: 90°
• Cell volume: 2446.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0892
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes