Information card for entry 1564956

Structure parameters

• Common name: [CuI(14-N~2~S~2~)]OTf
• Formula: C11 H22 Cu F3 N2 O3 S3
• Calculated formula: C11 H22 Cu F3 N2 O3 S3
• SMILES: [Cu]123[S]4CCC[NH]2CC[S]1CCC[NH]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: 8.7939 ± 0.0006 Å
• b: 14.9481 ± 0.0011 Å
• c: 13.6317 ± 0.001 Å
• α: 90°
• β: 102.586 ± 0.004°
• γ: 90°
• Cell volume: 1748.9 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No