Information card for entry 7122659

Structure parameters

• Chemical name: 1,1,1-Trifluoro-2-iodoethane
• Formula: C2 H2 F3 I
• Calculated formula: C2 H2 F3 I
• Title of publication: The Nature of Interactions of Benzene with CF3I and CF3CH2I
• Authors of publication: Bujak, Maciej; Stammler, Georg; Blomeyer, Sebastian; Mitzel, Norbert Werner
• Journal of publication: Chemical Communications
• Year of publication: 2018
• a: 20.2203 ± 0.0003 Å
• b: 20.2203 ± 0.0003 Å
• c: 4.7384 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1937.34 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.409
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No