Information card for entry 4510943

Structure parameters

• Formula: C7 H5 F3
• Calculated formula: C7 H5 F3
• SMILES: FC(F)(c1ccccc1)F
• Title of publication: Role of CHF2- and CF3-Substituents on Molecular Arrangement in the Solid State: Experimental and Theoretical Crystal Structure Analysis of CH3/CHF2/CF3-Substituted Benzene
• Authors of publication: Merz, Klaus; Evers, Mathies V.; Uhl, Felix; Zubatyuk, Roman I.; Shishkin, Oleg V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 3124
• a: 5.898 ± 0.004 Å
• b: 14.913 ± 0.013 Å
• c: 14.979 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.5 ± 1.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2164
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No