Information card for entry 2237975

Structure parameters

• Chemical name: (Tris{2-[2-(2,3,5,6-tetrafluoro-4-iodophenoxy)ethoxy]ethyl}amine)potassium iodide
• Formula: C30 H24 F12 I4 K N O6
• Calculated formula: C30 H24 F12 I4 K N O6
• SMILES: Ic1c(c(c2[O]3[K]45678([N](CC[O]4CC3)(CC[O]5CC[O]6c3c(c(c(I)c(c3F)F)F)F)CC[O]7CC[O]8c3c(c(c(I)c(c3F)F)F)F)[F]c2c1F)F)F.[I-]
• Title of publication: (Tris{2-[2-(2,3,5,6-tetrafluoro-4-iodophenoxy)ethoxy]ethyl}amine)potassium iodide
• Authors of publication: Cavallo, Gabriella; Neukirch, Hannes; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: m284 - m285
• a: 13.037 ± 0.002 Å
• b: 23.355 ± 0.003 Å
• c: 13.787 ± 0.002 Å
• α: 90°
• β: 104.83 ± 0.03°
• γ: 90°
• Cell volume: 4058 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes