Information card for entry 4511276

Structure parameters

• Chemical name: 2-fluorophenylacetylene
• Formula: C8 H5 F
• Calculated formula: C8 H5 F
• SMILES: Fc1c(cccc1)C#C
• Title of publication: Polymorphism Arising from Differing Rates of Compression of Liquids
• Authors of publication: Ridout, Joe; Price, Louise S.; Howard, Judith A. K.; Probert, Michael R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3384
• a: 7.031 ± 0.004 Å
• b: 5.924 ± 0.004 Å
• c: 7.441 ± 0.005 Å
• α: 90°
• β: 103.563 ± 0.017°
• γ: 90°
• Cell volume: 301.3 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0804
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No