Information card for entry 1520696

Structure parameters

• Common name: man666.01
• Formula: C41 H32 N2 O
• Calculated formula: C41 H32 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: 9.7137 ± 0.0007 Å
• b: 21.2283 ± 0.0015 Å
• c: 30.357 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6259.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No