Information card for entry 4082923

Structure parameters

• Formula: C28 H34 Br2 N4 O3 Pd S
• Calculated formula: C28 H34 Br2 N4 O3 Pd S
• SMILES: [Pd](Br)(Br)([N]#CC)=C1N(c2ccccc2N1Cc1ccccc1CS(=O)(=O)[O-])Cc1ccccc1.[N+](C)(C)(C)C
• Title of publication: Template-Directed Synthesis of Palladium(II) Sulfonate-NHC Complexes and Catalytic Studies in Aqueous Mizoroki‒Heck Reactions
• Authors of publication: Yuan, Dan; Teng, Qiaoqiao; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1794
• a: 7.529 ± 0.003 Å
• b: 10.949 ± 0.005 Å
• c: 36.97 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3048 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0835
• 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