Information card for entry 7018124

Structure parameters

• Formula: C21 H26 N2 O2 Pd S
• Calculated formula: C21 H26 N2 O2 Pd S
• SMILES: [Pd]12(c3c(NC(=[N]2CC[S]1C(C)(C)C)c1ccccc1)cccc3)OC(=O)C
• Title of publication: Palladacycles bearing tridentate CNS-type benzamidinate ligands as catalysts for cross-coupling reactions.
• Authors of publication: Wang, Wei-Chi; Peng, Kuo-Fu; Chen, Ming-Tsz; Chen, Chi-Tien
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 3022 - 3029
• a: 12.4397 ± 0.0011 Å
• b: 13.6472 ± 0.0012 Å
• c: 14.2697 ± 0.0012 Å
• α: 83.055 ± 0.002°
• β: 66.215 ± 0.001°
• γ: 75.15 ± 0.002°
• Cell volume: 2142.3 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No