Information card for entry 4510939

Structure parameters

• Formula: C8 H5 F
• Calculated formula: C8 H5 F
• SMILES: Fc1cc(ccc1)C#C
• 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: 3.868 ± 0.003 Å
• b: 5.941 ± 0.004 Å
• c: 13.486 ± 0.009 Å
• α: 90°
• β: 98.089 ± 0.012°
• γ: 90°
• Cell volume: 306.8 ± 0.4 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1582
• 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