Information card for entry 7018126

Structure parameters

• Formula: C22 H20 N2 O2 Pd S
• Calculated formula: C22 H20 N2 O2 Pd S
• SMILES: [Pd]12([N](=C(Nc3c2cccc3)c2ccccc2)c2ccccc2[S]1C)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: 21.165 ± 0.005 Å
• b: 20.675 ± 0.004 Å
• c: 11.302 ± 0.002 Å
• α: 90°
• β: 117.472 ± 0.004°
• γ: 90°
• Cell volume: 4387.9 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No