Information card for entry 7243508

Structure parameters

• Formula: C17 H10 F6 O2
• Calculated formula: C17 H10 F6 O2
• SMILES: FC(F)(F)c1ccc(C(=C\c2ccc(cc2)C(F)(F)F)/C(=O)O)cc1
• Title of publication: The synergistic copper/ppm Pd-catalyzed hydrocarboxylation of alkynes with formic acid as a CO surrogate as well as a hydrogen source: an alternative indirect utilization of CO2
• Authors of publication: Xia, Shu-Mei; Yang, Zhi-Wen; Yao, Xiang-Yang; Chen, Kai-Hong; Qiu, Li-Qi; He, Liang-Nian
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 20
• Pages of publication: 8089 - 8095
• a: 5.5094 ± 0.0003 Å
• b: 15.212 ± 0.0008 Å
• c: 18.2863 ± 0.0009 Å
• α: 90°
• β: 96.429 ± 0.006°
• γ: 90°
• Cell volume: 1522.92 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0524
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No