Information card for entry 1568633

Structure parameters

• Formula: C26 H33 Cl N4 Pd
• Calculated formula: C26 H33 Cl N4 Pd
• SMILES: [Pd]1(Cl)([n]2c3cccc2CN(Cc2[n]1c(ccc2)CN(C3)C)C)CC(c1ccccc1)(C)C
• Title of publication: C-H bond activation <i>via</i> concerted metalation-deprotonation at a palladium(iii) center.
• Authors of publication: Bouley, Bailey S.; Tang, Fengzhi; Bae, Dae Young; Mirica, Liviu M.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3800 - 3808
• a: 8.7777 ± 0.0002 Å
• b: 30.6361 ± 0.0006 Å
• c: 9.7205 ± 0.0002 Å
• α: 90°
• β: 113.69°
• γ: 90°
• Cell volume: 2393.71 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0185
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No