Information card for entry 1564954

Structure parameters

• Common name: [CoII(14-S~4~)(OTf)2]
• Formula: C16 H26 Co F6 N2 O6 S6
• Calculated formula: C16 H26 Co F6 N2 O6 S6
• SMILES: C1C[S]2CCC[S]3[Co]42([S]1CCC[S]4CC3)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(#N)C.C(#N)C
• 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: 9.7818 ± 0.0008 Å
• b: 17.6403 ± 0.0013 Å
• c: 8.0039 ± 0.0006 Å
• α: 90°
• β: 91.436 ± 0.003°
• γ: 90°
• Cell volume: 1380.67 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No