Information card for entry 7028746

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(1/1)
• Formula: C23 H23 Cl3 Fe N6 S2
• Calculated formula: C23 H23 Cl3 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: 18.1455 ± 0.0013 Å
• b: 9.2914 ± 0.0008 Å
• c: 16.4133 ± 0.0013 Å
• α: 90°
• β: 104.815 ± 0.007°
• γ: 90°
• Cell volume: 2675.2 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1293
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No