Information card for entry 7063054

Structure parameters

• Formula: C48 H44 F3 N4 O2 P Pd
• Calculated formula: C48 H44 F3 N4 O2 P Pd
• SMILES: [Pd]12([N](=C(Nc3c2cccc3C)Nc2c(cccc2)C)Cc2[n]1cccc2)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.c1(ccccc1)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: 10.8143 ± 0.0003 Å
• b: 14.5146 ± 0.0003 Å
• c: 14.54 ± 0.0004 Å
• α: 94.143 ± 0.002°
• β: 109.681 ± 0.002°
• γ: 90.228 ± 0.002°
• Cell volume: 2142.36 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No