Information card for entry 7222236

Structure parameters

• Formula: C25 H29 Cl N O P Pd
• Calculated formula: C25 H29 Cl N O P Pd
• SMILES: [Pd]12(Cl)[P](Oc3c2c(ccc3)C[N]1(C(C)C)C(C)C)(c1ccccc1)c1ccccc1
• 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: 16.5228 ± 0.0014 Å
• b: 10.2622 ± 0.0009 Å
• c: 14.7716 ± 0.0013 Å
• α: 90°
• β: 110.312 ± 0.003°
• γ: 90°
• Cell volume: 2348.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.017
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No