Information card for entry 1577297

Structure parameters

• Formula: C28 H41 B2 F8 N5 Pd
• Calculated formula: C28 H41 B2 F8 N5 Pd
• Title of publication: Aerobic Base-free C-H Bond Activation at a Pd Center in Aqueous Conditions
• Authors of publication: Bae, Dae Young; Ruhs, Nicholas P.; Mirica, Liviu M.
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 12.1854 ± 0.001 Å
• b: 13.2252 ± 0.0011 Å
• c: 19.5898 ± 0.0017 Å
• α: 90°
• β: 105.091 ± 0.005°
• γ: 90°
• Cell volume: 3048.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.05 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: 0.1062
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No