Information card for entry 2012499

Structure parameters

• Common name: 4-trifluoromethylbenzonitrile
• Chemical name: 4-(trifluoromethyl)benzonitrile
• Formula: C8 H4 F3 N
• Calculated formula: C8 H4 F3 N
• SMILES: FC(F)(F)c1ccc(cc1)C#N
• Title of publication: 4-(Trifluoromethyl)benzonitrile
• 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: 2
• Pages of publication: o66 - o68
• a: 8.2189 ± 0.0006 Å
• b: 6.0621 ± 0.0003 Å
• c: 15.0977 ± 0.001 Å
• α: 90°
• β: 102.835 ± 0.003°
• γ: 90°
• Cell volume: 733.43 ± 0.08 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: 0.053
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes