Information card for entry 1564959

Structure parameters

• Common name: [FeII(14-S~4~)(MeCN)2][(FeI3)2(14-S~4~)]
• Formula: C28 H52 Fe3 I6 N4 S8
• Calculated formula: C28 H52 Fe3 I6 N4 S8
• 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: 17.8349 ± 0.0013 Å
• b: 19.1835 ± 0.0012 Å
• c: 15.1569 ± 0.0011 Å
• α: 90°
• β: 101.373 ± 0.002°
• γ: 90°
• Cell volume: 5083.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0581
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No