Information card for entry 7222238

Structure parameters

• Formula: C54 H64 N2 O6 P2 Pd2
• Calculated formula: C54 H64 N2 O6 P2 Pd2
• SMILES: c12O[P](c3ccccc3)(c3ccccc3)[Pd]3([O]=C(O[Pd]4(c5ccc(cc5O[P]4(c4ccccc4)c4ccccc4)CN(C(C)C)C(C)C)[O]=C(O3)C)C)c1ccc(c2)CN(C(C)C)C(C)C
• Title of publication: Mono- and binuclear palladacycles via regioselective C‒H bond activation: syntheses, mechanistic insights and catalytic activity in direct arylation of azoles
• Authors of publication: Pandey, Dilip K.; Khake, Shrikant M.; Gonnade, Rajesh G.; PUNJI, BENUDHAR
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.119 ± 0.0002 Å
• b: 11.0743 ± 0.0003 Å
• c: 21.2441 ± 0.0005 Å
• α: 90°
• β: 99.941 ± 0.001°
• γ: 90°
• Cell volume: 2576.62 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No