Information card for entry 1504675

Structure parameters

• Formula: C18 H5 F5
• Calculated formula: C18 H5 F5
• SMILES: Fc1c(C#CC#CC#Cc2ccccc2)c(F)c(F)c(F)c1F
• Title of publication: Synthesis and solid-state structure of perfluorophenyl end-capped polyynes.
• Authors of publication: Kendall, Jamie; McDonald, Robert; Ferguson, Michael J.; Tykwinski, Rik R.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 2163 - 2166
• a: 7.3722 ± 0.0006 Å
• b: 7.9609 ± 0.001 Å
• c: 13.2604 ± 0.0012 Å
• α: 101.447 ± 0.009°
• β: 91.357 ± 0.007°
• γ: 114.541 ± 0.007°
• Cell volume: 688.93 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No