Information card for entry 7104584

Structure parameters

• Formula: C21 H22 F2 N4 O4 Pd S
• Calculated formula: C21 H22 F2 N4 O4 Pd S
• SMILES: [Pd]1(c2c(NC(=[O]1)C)ccc(c2F)F)([N]#CC)[N]#CC.S(=O)(=O)([O-])c1ccc(cc1)C.N#CC
• Title of publication: Comparative catalytic C-H vs. C-Si activation of arenes with Pd complexes directed by urea or amide groups.
• Authors of publication: Rauf, Waqar; Thompson, Amber L; Brown, John M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 26
• Pages of publication: 3874 - 3876
• a: 7.581 ± 0.0002 Å
• b: 12.6494 ± 0.0003 Å
• c: 13.2132 ± 0.0004 Å
• α: 77.4887 ± 0.0011°
• β: 82.2803 ± 0.0012°
• γ: 73.9961 ± 0.0012°
• Cell volume: 1185.29 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No