Information card for entry 4321084

Structure parameters

• Chemical name: trifluoroacrylonitrile
• Formula: C3 F3 N
• Calculated formula: C3 F3 N
• Title of publication: Crystal and Molecular Structures of Trifluoroacrylonitrile, F2CCF-CN, and Trifluorovinyl Isocyanide, F2CCF-NC, by Low-Temperature X-ray Crystallography and ab Initio Calculations
• Authors of publication: Jürgen Buschmann; Sven Kleinhenz; Dieter Lentz; Peter Luger; Krishnan V. Madappat; Dagmar Preugschat; Joseph S. Thrasher
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2807 - 2812
• a: 8.595 ± 0.004 Å
• b: 8.748 ± 0.001 Å
• c: 5.421 ± 0.001 Å
• α: 90°
• β: 102.83 ± 0.02°
• γ: 90°
• Cell volume: 397.4 ± 0.2 ų
• Cell temperature: 113 ± 1 K
• Ambient diffraction temperature: 113 ± 1 K
• Number of distinct elements: 3
• 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: 0.0676
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No