Information card for entry 7028012

Structure parameters

• Formula: C19 H14 Cl N3 Pd S
• Calculated formula: C19 H14 Cl N3 Pd S
• SMILES: [Pd]12([N](N=C(S1)c1ccccc1)=C(c1[n]2cccc1)c1ccccc1)Cl
• Title of publication: Chemoselective homogeneous hydrogenation of phenylacetylene using thiosemicarbazone and thiobenzoylhydrazone palladium(II) complexes as catalysts
• Authors of publication: Pelagatti, Paolo; Venturini, Andrea; Leporati, Andrea; Carcelli, Mauro; Costa, Mirco; Bacchi, Alessia; Pelizzi, Giancarlo; Pelizzi, Corrado
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 16
• Pages of publication: 2715
• a: 12.235 ± 0.003 Å
• b: 9.413 ± 0.002 Å
• c: 15.67 ± 0.004 Å
• α: 90°
• β: 101.2 ± 0.01°
• γ: 90°
• Cell volume: 1770.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2002
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections: 0.2534
• Weighted residual factors for significantly intense reflections: 0.1648
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.125
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No