Information card for entry 7212333

Structure parameters

• Common name: 1.2.3.5-Tetrafluorobenzene
• Chemical name: 1.2.3.5-Tetrafluorobenzene
• Formula: C6 H2 F4
• Calculated formula: C6 H2 F4
• SMILES: c1(c(c(cc(c1)F)F)F)F
• Title of publication: C‒H⋯F‒C hydrogen bonding in 1,2,3,5-tetrafluorobenzene and other fluoroaromatic compounds and the crystal structure of alloxan revisited
• Authors of publication: Thakur, Tejender S.; Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2079
• a: 3.703 ± 0.004 Å
• b: 14.572 ± 0.017 Å
• c: 10.573 ± 0.013 Å
• α: 90°
• β: 96.34 ± 0.019°
• γ: 90°
• Cell volume: 567 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No