Information card for entry 2105064

Structure parameters

• Formula: C24 H48 B2 F8 Fe N24
• Calculated formula: C24 H48 B2 F8 Fe N24
• SMILES: [B](F)(F)(F)[F-].[Fe]([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)([n]1cn(CCC)nn1)[n]1cn(CCC)nn1.[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: 10.7023 ± 0.0002 Å
• b: 10.7023 ± 0.0002 Å
• c: 32.0931 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3183.44 ± 0.17 ų
• Cell temperature: 84 ± 1 K
• Ambient diffraction temperature: 84 ± 1 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No