Information card for entry 4510936

Structure parameters

• Formula: C8 H5 F
• Calculated formula: C8 H5 F
• SMILES: Fc1cc(C#C)ccc1
• Title of publication: Structural Variability in the Monofluoroethynylbenzenes Mediated through Interactions Involving “Organic” Fluorine
• Authors of publication: Dikundwar, Amol G.; Sathishkumar, Ranganathan; Guru Row, Tayur N.; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 3954
• a: 6.0163 ± 0.0011 Å
• b: 13.997 ± 0.003 Å
• c: 22.244 ± 0.004 Å
• α: 90°
• β: 90.304 ± 0.004°
• γ: 90°
• Cell volume: 1873.1 ± 0.6 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 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: 0.1144
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No