Information card for entry 2012576

Structure parameters

• Common name: 4-Trifluoromethylphenylacetonitrile
• Chemical name: [4-(trifluoromethyl)phenyl]acetonitrile
• Formula: C9 H6 F3 N
• Calculated formula: C9 H6 F3 N
• SMILES: FC(F)(F)c1ccc(cc1)CC#N
• Title of publication: [4-(Trifluoromethyl)phenyl]acetonitrile
• Authors of publication: Boitsov, Stepan; Songstad, Jon; Törnroos, Karl W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o145 - o147
• a: 11.9085 ± 0.0015 Å
• b: 5.5168 ± 0.0007 Å
• c: 12.2376 ± 0.0015 Å
• α: 90°
• β: 94.67 ± 0.03°
• γ: 90°
• Cell volume: 801.3 ± 0.18 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes