Information card for entry 7150267

Structure parameters

• Formula: C15 H17 F3 N2 O3 Pd S
• Calculated formula: C15 H17 F3 N2 O3 Pd S
• SMILES: [Pd]1(OS(=O)(=O)C(F)(F)F)([N](Cc2ccccc12)(C)C)[n]1ccccc1
• Title of publication: An ortho-palladated dimethylbenzylamine complex as a highly efficient turnover catalyst for the decomposition of P=S insecticides. Mechanistic studies of the methanolysis of some P=S-containing phosphorothioate triesters.
• Authors of publication: Lu, Zhong-Lin; Neverov, Alexei A.; Brown, R. Stan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 18
• Pages of publication: 3379 - 3387
• a: 9.1402 ± 0.0017 Å
• b: 12.351 ± 0.002 Å
• c: 15.852 ± 0.003 Å
• α: 90°
• β: 97.942 ± 0.003°
• γ: 90°
• Cell volume: 1772.4 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No