Information card for entry 7028748

Structure parameters

• Chemical name: (1-{6-[1,1-di(pyridin-2-yl)ethyl]pyridin-2-yl}-N,N- dimethylmethanamine)bis(thiocyanato-κN)iron(II)‒chloroform(1/2)
• Formula: C24 H24 Cl6 Fe N6 S2
• Calculated formula: C24 H24 Cl6 Fe N6 S2
• Title of publication: Bulk spin-crossover in the complex [FeL(NCS)2] of a tris(pyridyl)ethane-derived N4-ligand-a temperature-dependent crystallographic study.
• Authors of publication: Wiedemann, Dennis; Grohmann, Andreas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 6
• Pages of publication: 2406 - 2417
• a: 13.775 ± 0.0018 Å
• b: 15.5077 ± 0.0014 Å
• c: 14.5434 ± 0.0019 Å
• α: 90°
• β: 91.427 ± 0.013°
• γ: 90°
• Cell volume: 3105.8 ± 0.6 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0724
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No