Information card for entry 2223886

Structure parameters

• Common name: 1,2,3-Trifluorobenzene
• Chemical name: 1,2,3-Trifluorobenzene
• Formula: C6 H3 F3
• Calculated formula: C6 H3 F3
• SMILES: Fc1c(F)cccc1F
• Title of publication: 1,2,3-Trifluorobenzene
• Authors of publication: Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Thakur, Tejender S.; Desiraju, Gautam R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2670
• a: 7.4238 ± 0.0019 Å
• b: 11.59 ± 0.003 Å
• c: 7.0473 ± 0.0017 Å
• α: 90°
• β: 112.783 ± 0.004°
• γ: 90°
• Cell volume: 559.1 ± 0.2 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1961
• Weighted residual factors for all reflections included in the refinement: 0.2262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes