Information card for entry 4027741

Structure parameters

• Formula: C9 H11 B F3 K O
• Calculated formula: C9 H11 B F3 K O
• SMILES: C(COCc1ccccc1)[B](F)(F)F.[K+]
• Title of publication: Suzuki-Miyaura Cross-Coupling of Potassium Alkoxyethyltrifluoroborates: Access to Aryl/Heteroarylethyloxy Motifs
• Authors of publication: Nicolas Fleury-Brégeot; Marc Presset; Floriane Beaumard; Virginie Colombel; Daniel Oehlrich; Frederik Rombouts; Gary A. Molander
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10399 - 10408
• a: 18.6488 ± 0.0012 Å
• b: 8.4106 ± 0.0006 Å
• c: 6.8574 ± 0.0004 Å
• α: 90°
• β: 92.121 ± 0.003°
• γ: 90°
• Cell volume: 1074.83 ± 0.12 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 6
• 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: 0.025
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No