Information card for entry 2238968

Structure parameters

• Chemical name: Bis(thiocyanato-κ<i>N</i>)[tris(pyridin-2-ylmethyl)amine-κ^4^<i>N</i>]iron(II)
• Formula: C20 H18 Fe N6 S2
• Calculated formula: C20 H18 Fe N6 S2
• SMILES: c1cccc2C[N]34Cc5cccc[n]5[Fe]4([n]12)([n]1ccccc1C3)(N=C=S)N=C=S
• Title of publication: Bis(thiocyanato-κ<i>N</i>)[tris(pyridin-2-ylmethyl)amine-κ^4^<i>N</i>]iron(II)
• Authors of publication: Dai, Jing-Wei; Li, Zhao-Yang; Sato, Osamu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: m35
• a: 23.714 ± 0.005 Å
• b: 11.827 ± 0.002 Å
• c: 17.58 ± 0.003 Å
• α: 90°
• β: 112.87 ± 0.03°
• γ: 90°
• Cell volume: 4543 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes