Information card for entry 1504676

Structure parameters

• Formula: C20 H5 F5
• Calculated formula: C20 H5 F5
• SMILES: Fc1c(C#CC#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: 7.3896 ± 0.0012 Å
• b: 7.9448 ± 0.0013 Å
• c: 14.452 ± 0.002 Å
• α: 91.906 ± 0.003°
• β: 94.375 ± 0.003°
• γ: 114.39 ± 0.002°
• Cell volume: 768.5 ± 0.2 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: 0.1182
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No