Information card for entry 1564958

Structure parameters

• Common name: [FeII(14-S~4~)(MeCN)2]FeI4
• Formula: C16 H29 Fe2 I4 N3 S4
• Calculated formula: C16 H29 Fe2 I4 N3 S4
• SMILES: [Fe]123([S]4CC[S]1CCC[S]2CC[S]3CCC4)([N]#CC)[N]#CC.I[Fe](I)([I-])[I-].N#CC
• 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: 13.5519 ± 0.0008 Å
• b: 19.3693 ± 0.001 Å
• c: 22.7518 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5972.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No