Information card for entry 2105062

Structure parameters

• Formula: C24 H48 B2 F8 Fe N24
• Calculated formula: C24 H48 B2 F8 Fe N24
• SMILES: [Fe]([n]1nnn(CCC)c1)([n]1cn(nn1)CCC)([n]1nnn(c1)CCC)([n]1cn(nn1)CCC)([n]1nnn(CCC)c1)[n]1cn(nn1)CCC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Structural phase transition to disorder low-temperature phase in [Fe(ptz)~6~](BF~4~)~2~ spin-crossover compounds
• Authors of publication: Kusz, Joachim; Zubko, Maciej; Neder, Reinhard B.; Gütlich, Phillipp
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: 40 - 56
• a: 16.1235 ± 0.0012 Å
• b: 16.045 ± 0.0011 Å
• c: 16.3134 ± 0.0012 Å
• α: 83.583 ± 0.006°
• β: 96.87 ± 0.006°
• γ: 95.663 ± 0.006°
• Cell volume: 4148.2 ± 0.5 ų
• Cell temperature: 84 ± 1 K
• Ambient diffraction temperature: 84 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: C -1
• Hall space group symbol: -P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No