Information card for entry 4028512

Structure parameters

• Formula: C16 H8 F6 O2
• Calculated formula: C16 H8 F6 O2
• SMILES: C(c1cc(c(O)cc1)C#Cc1cc(C(F)(F)F)ccc1O)(F)(F)F
• Title of publication: Exploring the Potential of Diarylacetylenediols as Hydrogen Bonding Catalysts
• Authors of publication: Yunus E. Türkmen; Viresh H. Rawal
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8340 - 8353
• a: 13.625 ± 0.009 Å
• b: 4.904 ± 0.003 Å
• c: 11.031 ± 0.007 Å
• α: 90°
• β: 112.012 ± 0.009°
• γ: 90°
• Cell volume: 683.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No