Information card for entry 7028752

Structure parameters

• Chemical name: dichlorido(1-{6-[1,1-di(pyridin-2-yl)ethyl]pyridin-2-yl}- N,N-dimethylmethanamine)iron(III) hexafluorophosphate
• Formula: C20 H22 Cl2 F6 Fe N4 P
• Calculated formula: C20 H22 Cl2 F6 Fe N4 P
• 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: 8.9533 ± 0.0005 Å
• b: 10.8208 ± 0.0007 Å
• c: 12.7219 ± 0.0007 Å
• α: 92.04 ± 0.005°
• β: 106.526 ± 0.005°
• γ: 93.255 ± 0.005°
• Cell volume: 1177.98 ± 0.12 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No