Information card for entry 4513840

Structure parameters

• Formula: C17 H10 F6 O2
• Calculated formula: C17 H10 F6 O2
• Title of publication: Nickel-Catalyzed Regio- and Stereoselective Hydrocarboxylation of Alkynes with Formic Acid through Catalytic CO Recycling
• Authors of publication: Fu, Ming-Chen; Shang, Rui; Cheng, Wan-Min; Fu, Yao
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2501
• a: 5.622 ± 0.005 Å
• b: 15.483 ± 0.005 Å
• c: 18.549 ± 0.005 Å
• α: 90 ± 0.005°
• β: 94.841 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1608.8 ± 1.6 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0903
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No