Information card for entry 2002968

Structure parameters

• Chemical name: 2,2,2-trifluoroethyl isocyanide
• Formula: C3 H2 F3 N
• Calculated formula: C3 H2 F3 N
• SMILES: [C]#[N]CC(F)(F)F
• Title of publication: Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide
• Authors of publication: Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 70 - 77
• a: 5.668 ± 0.002 Å
• b: 9.266 ± 0.003 Å
• c: 8.626 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 453 ± 0.2 ų
• Cell temperature: 163 ± 1 K
• Ambient diffraction temperature: 163 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.0839
• Goodness-of-fit parameter for all reflections: 1.008
• Goodness-of-fit parameter for significantly intense reflections: 1.044
• Diffraction radiation wavelength: 0.71068 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No