Information card for entry 7110419

Structure parameters

• Chemical name: Chloro(cysteineethylester-N,S)triphenylphosphinepalladium(II)
• Formula: C23 H25 Cl N O2 P Pd S
• Calculated formula: C23 H25 Cl N O2 P Pd S
• SMILES: [Pd]1(SC[C@@H](C(=O)OCC)[NH2]1)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Low symmetry metal complexes: chloro cysteine ethyl ester-N,S triphenylphosphine palladium(II), a new regioselective hydrocarboxylation catalyst for 2-phenylpropanoic acid, and its crystal structure
• Authors of publication: Real, Julio; Pagès, Montserrat; Polo, Alfons; Francesc Piniella, J.; Álvarez-Larena, Ángel
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 3
• Pages of publication: 277
• a: 7.929 ± 0.005 Å
• b: 10.33 ± 0.002 Å
• c: 28.769 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2356.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0302
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No