Information card for entry 2020614

Structure parameters

• Chemical name: Tetraphenylphosphonium tris(thiocyanato-κ<i>N</i>)[1,1,1-tris(pyridin-2-yl)ethane-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']ferrate(II)
• Formula: C44 H35 Fe N6 P S3
• Calculated formula: C44 H35 Fe N6 P S3
• SMILES: [Fe]12([n]3c(C(c4[n]1cccc4)(c1[n]2cccc1)C)cccc3)(N=C=S)(N=C=S)N=C=S.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: An iron(II) complex tripodally chelated with 1,1,1-tris(pyridin-2-yl)ethane showing room-temperature spin-crossover behaviour
• Authors of publication: Ishida, Takayuki; Kanetomo, Takuya; Yamasaki, Masaru
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 797 - 801
• a: 8.956 ± 0.0011 Å
• b: 15.7745 ± 0.0016 Å
• c: 28.455 ± 0.003 Å
• α: 90°
• β: 94.067 ± 0.003°
• γ: 90°
• Cell volume: 4009.9 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0748
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes