Information card for entry 7222234

Structure parameters

• Formula: C21 H39 Cl N3 O P Pd
• Calculated formula: C21 H39 Cl N3 O P Pd
• SMILES: [Pd]12(Cl)[P](Oc3c2c(ccc3)C[N]1(C(C)C)C(C)C)(N(CC)CC)N(CC)CC
• 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: 7.9316 ± 0.0003 Å
• b: 13.8355 ± 0.0005 Å
• c: 22.8534 ± 0.0008 Å
• α: 90°
• β: 98.291 ± 0.002°
• γ: 90°
• Cell volume: 2481.67 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0256
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No