Information card for entry 1569226

Structure parameters

• Formula: C11 H9 F5 N2 O2 Pd
• Calculated formula: C11 H9 F5 N2 O2 Pd
• SMILES: [Pd]1(OC(=O)C[NH]1C)([N]#CC)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Palladium mono-<i>N</i>-protected amino acid complexes: experimental validation of the ligand cooperation model in C-H activation.
• Authors of publication: Fernández-Moyano, Sara; Salamanca, Vanesa; Albéniz, Ana C
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6688 - 6694
• a: 10.3513 ± 0.0004 Å
• b: 9.1559 ± 0.0003 Å
• c: 28.7456 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2724.38 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0694
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No