Information card for entry 7106239

Structure parameters

• Formula: C39 H41 Cl F15 K N4 O10
• Calculated formula: C39 H39 Cl F15 K N4 O10
• SMILES: C(CNC(=O)c1c(c(c(c(c1F)F)F)F)F)N(CCNC(c1c(c(c(c(c1F)F)F)F)F)=O)CCNC(c1c(c(c(c(c1F)F)F)F)F)=O.[K]12345[O]6CC[O]1CC[O]5CC[O]4CC[O]3CC[O]2CC6.O.[Cl-]
• Title of publication: Dual-host approach for liquid–liquid extraction of potassium fluoride/chloride via formation of an integrated 1-D polymeric complex
• Authors of publication: I. Ravikumar; Subrata Saha; Pradyut Ghosh
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4721
• a: 10.676 ± 0.01 Å
• b: 24.66 ± 0.02 Å
• c: 18.522 ± 0.018 Å
• α: 90°
• β: 98.094 ± 0.011°
• γ: 90°
• Cell volume: 4828 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.2137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No