Information card for entry 2016829

Structure parameters

• Chemical name: 2,4,6-trifluorobenzonitrile
• Formula: C7 H2 F3 N
• Calculated formula: C7 H2 F3 N
• SMILES: c1(c(cc(cc1F)F)F)C#N
• Title of publication: 2,4,6-Trifluorobenzonitrile
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o583 - o585
• a: 7.5228 ± 0.001 Å
• b: 13.8222 ± 0.0018 Å
• c: 30.755 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3198 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes