Information card for entry 1556313

Structure parameters

• Formula: C25 H24 Br N3 O5 Pd S
• Calculated formula: C23 H20 Br N3 O3 Pd S
• SMILES: Brc1ccc(cc1)C1O[Pd]2([N](=C(N=1)SCc1ccccc1)Cc1cccc[n]21)OC(=O)C
• Title of publication: Thiopseudourea ligated palladium complexes: synthesis, characterization and application as catalysts for Suzuki‒Miyaura, Sonogashira, Heck and Hiyama reactions
• Authors of publication: Srinivas, Keesara; Srinivas, Pottabathula; Prathima, Parvathaneni Sai; Balaswamy, Kodicherla; Sridhar, Balsubramanian; Rao, Mandapati Mohan
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 1180
• a: 7.724 ± 0.005 Å
• b: 13.385 ± 0.005 Å
• c: 14 ± 0.005 Å
• α: 68.935 ± 0.005°
• β: 83.939 ± 0.005°
• γ: 89.447 ± 0.005°
• Cell volume: 1342.5 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0298
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No