Information card for entry 1520697

Structure parameters

• Formula: C28 H19 F3 N2 O
• Calculated formula: C28 H19 F3 N2 O
• Title of publication: RhI/RhIIIcatalyst-controlled divergent aryl/heteroaryl C‒H bond functionalization of picolinamides with alkynes
• Authors of publication: Martínez, Ángel Manu; Echavarren, Javier; Alonso, Inés; Rodríguez, Nuria; Gómez Arrayás, Ramón; Carretero, Juan C.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5802
• a: 9.7447 ± 0.0003 Å
• b: 10.0599 ± 0.0003 Å
• c: 12.2374 ± 0.0004 Å
• α: 103.037 ± 0.002°
• β: 100.267 ± 0.002°
• γ: 97.73 ± 0.001°
• Cell volume: 1130.75 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No