Information card for entry 7063055

Structure parameters

• Formula: C23 H18 F6 N4 O2 Pd
• Calculated formula: C23 H18 F6 N4 O2 Pd
• SMILES: [Pd]12(c3c(NC(=[N]1Cc1[n]2cccc1)Nc1ccccc1C(F)(F)F)c(ccc3)C(F)(F)F)OC(=O)C
• Title of publication: Guanidine-centred reactivity of CNN Pd(ii) pincer complexes including carboxylate-assisted N–H activation and –CH2– → –C(O)– oxygenation
• Authors of publication: Sinha, Nitish Kumar; Khan, Hilal Ahmad; Sivasankar, Chinnappan; Thirupathi, Natesan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 13
• Pages of publication: 5710 - 5720
• a: 14.2253 ± 0.0003 Å
• b: 19.3693 ± 0.0003 Å
• c: 17.411 ± 0.0003 Å
• α: 90°
• β: 93.317 ± 0.002°
• γ: 90°
• Cell volume: 4789.29 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0801
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No