Information card for entry 2237661

Structure parameters

• Chemical name: 1,3-Bis(2,3,5,6-tetrafluoro-4-iodophenoxy)-2,2-bis[(2,3,5,6-tetrafluoro-4-iodophenoxy)methyl]propane
• Formula: C29 H8 F16 I4 O4
• Calculated formula: C29 H8 F16 I4 O4
• SMILES: Fc1c(OCC(COc2c(F)c(F)c(c(c2F)F)I)(COc2c(F)c(F)c(c(c2F)F)I)COc2c(F)c(F)c(c(c2F)F)I)c(F)c(c(c1F)I)F
• Title of publication: 1,3-Bis(2,3,5,6-tetrafluoro-4-iodophenoxy)-2,2-bis[(2,3,5,6-tetrafluoro-4-iodophenoxy)methyl]propane
• Authors of publication: Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Ursini, Maurizio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o579 - o580
• a: 7.9716 ± 0.0009 Å
• b: 20.665 ± 0.003 Å
• c: 20.194 ± 0.004 Å
• α: 90°
• β: 92.745 ± 0.012°
• γ: 90°
• Cell volume: 3322.8 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.05
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes