Information card for entry 7234319

Structure parameters

• Common name: iron(II) py3CMe complex
• Chemical name: tetrabutylammonium iron(II)(1,1,1-tris(2-pyridyl)ethane)trithiocyanate
• Formula: C36 H51 Fe N7 S3
• Calculated formula: C36 H51 Fe N7 S3
• SMILES: [Fe]12([n]3c(C(c4[n]1cccc4)(c1[n]2cccc1)C)cccc3)(N=C=S)(N=C=S)N=C=S.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Heating-rate dependence of spin-crossover hysteresis observed in an iron(ii) complex having tris(2-pyridyl)methanol
• Authors of publication: Masaru Yamasaki; Takayuki Ishida
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 7784 - 7787
• a: 12.173 ± 0.006 Å
• b: 12.28 ± 0.005 Å
• c: 16.068 ± 0.008 Å
• α: 69.861 ± 0.018°
• β: 69.023 ± 0.018°
• γ: 60.628 ± 0.015°
• Cell volume: 1912 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No