Information card for entry 4036625

Structure parameters

• Formula: C22 H14 F5 N O4
• Calculated formula: C22 H14 F5 N O4
• SMILES: N(C(=O)c1ccc(OC)cc1c1ccc(cc1)C(=O)OC)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Ligand-Promoted Rh(III)-Catalyzed Coupling of Aryl C-H Bonds with Arylboron Reagents.
• Authors of publication: Wang, Huai-Wei; Cui, Pei-Pei; Lu, Yi; Sun, Wei-Yin; Yu, Jin-Quan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3416 - 3422
• a: 9.0667 ± 0.0019 Å
• b: 11.32 ± 0.002 Å
• c: 19.536 ± 0.004 Å
• α: 90°
• β: 100.124 ± 0.003°
• γ: 90°
• Cell volume: 1973.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0806
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No