Information card for entry 4510944

Structure parameters

• Formula: C7 H6 F2
• Calculated formula: C7 H6 F2
• SMILES: FC(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: 5.854 ± 0.0012 Å
• b: 7.9654 ± 0.0016 Å
• c: 13.198 ± 0.003 Å
• α: 90°
• β: 100.18 ± 0.03°
• γ: 90°
• Cell volume: 605.7 ± 0.2 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 3
• 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: 0.0776
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No