Information card for entry 7018127

Structure parameters

• Formula: C16 H17 Cl N2 Pd S
• Calculated formula: C16 H17 Cl N2 Pd S
• SMILES: [Pd]12([N](=C(Nc3c2cccc3)c2ccccc2)CC[S]1C)Cl
• 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: 7.6575 ± 0.0006 Å
• b: 13.7665 ± 0.0012 Å
• c: 15.5516 ± 0.0013 Å
• α: 90°
• β: 103.395 ± 0.002°
• γ: 90°
• Cell volume: 1594.8 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No