Information card for entry 1564950

Structure parameters

• Common name: [CuI(14-S~4~)]OTf
• Formula: C11 H20 Cu F3 O3 S5
• Calculated formula: C11 H20 Cu F3 O3 S5
• SMILES: [Cu]123[S]4CCC[S]1CC[S]2CCC[S]3CC4.S(=O)(=O)([O-])C(F)(F)F
• 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: 19.3571 ± 0.0011 Å
• b: 9.1791 ± 0.0005 Å
• c: 20.0178 ± 0.0012 Å
• α: 90°
• β: 93.921 ± 0.002°
• γ: 90°
• Cell volume: 3548.5 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No