Information card for entry 4127619

Structure parameters

• Formula: C67 H104 N12 O16 Pd4
• Calculated formula: C67 H104 N12 O16 Pd4
• Title of publication: 1-Aminopyridinium Ylides as Monodentate Directing Groups for sp³ C-H Bond Functionalization.
• Authors of publication: Le, Ky Khac Anh; Nguyen, Hanh; Daugulis, Olafs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 37
• Pages of publication: 14728 - 14735
• a: 15.7232 ± 0.0004 Å
• b: 16.4364 ± 0.0004 Å
• c: 15.5875 ± 0.0004 Å
• α: 90°
• β: 99.011 ± 0.001°
• γ: 90°
• Cell volume: 3978.6 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No