Information card for entry 1564955

Structure parameters

• Common name: [FeII(14-S~4~)(MeCN)2](BArF4)2
• Formula: C78 H50 B2 F48 Fe N2 S4
• Calculated formula: C78 H50 B2 F48 Fe N2 S4
• Title of publication: Syntheses and investigation of metal complexes with macrocyclic polythioether ligands.
• Authors of publication: Rotärmel, Thomas; Becker, Jonathan; Schindler, Siegfried
• Journal of publication: Faraday discussions
• Year of publication: 2022
• Journal volume: 234
• Journal issue: 0
• Pages of publication: 70 - 85
• a: 12.2236 ± 0.0006 Å
• b: 12.9921 ± 0.0006 Å
• c: 14.746 ± 0.0007 Å
• α: 74.5207 ± 0.0016°
• β: 87.2647 ± 0.0016°
• γ: 66.8668 ± 0.0015°
• Cell volume: 2071.09 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0411
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No