Information card for entry 2203637

Structure parameters

• Chemical name: Tetrakis(2,3,5,6-tetrafluoro-4-iodophenyoxymethyl)methane bis(pyridine N-oxide) monohydrate
• Formula: C39 H20 F16 I4 N2 O7
• Calculated formula: C39 H20 F16 I4 N2 O7
• SMILES: Ic1c(c(c(OCC(COc2c(c(c(I)c(c2F)F)F)F)(COc2c(c(c(I)c(c2F)F)F)F)COc2c(c(c(I)c(c2F)F)F)F)c(c1F)F)F)F.O=n1ccccc1.O=n1ccccc1.O
• Title of publication: Tetrakis(2,3,5,6-tetrafluoro-4-iodophenyloxymethyl)methane bis(pyridine <i>N</i>-oxide) monohydrate
• Authors of publication: Emanuela Guido; Pierangelo Metrangolo; Tullio Pilati; Giuseppe Resnati
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o788 - o790
• a: 8.034 ± 0.002 Å
• b: 13.412 ± 0.003 Å
• c: 21.624 ± 0.005 Å
• α: 76.25 ± 0.05°
• β: 82.28 ± 0.05°
• γ: 89.73 ± 0.05°
• Cell volume: 2241.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes