Information card for entry 7713238

Structure parameters

• Common name: Inorganic
• Formula: C37 H36 N3 O3 P Pd
• Calculated formula: C37 H36 N3 O3 P Pd
• SMILES: [Pd]12(Oc3c(C=[N]2N=C(O1)c1ccc(OC)cc1)ccc(N(CC)CC)c3)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Structure of Pd(II) Pincer Complexes: Catalytic Application to β-Alkylation of Secondary Alcohols Involving Sequential Dehydrogenation of Alcohols via Borrowing Hydrogen Approach
• Authors of publication: Sekar, Pranesh Kavin; Rengan, Ramesh
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 23.9295 ± 0.0012 Å
• b: 52.455 ± 0.003 Å
• c: 10.7669 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13514.8 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No