Information card for entry 7028011

Structure parameters

• Formula: C13 H11 Cl N4 Pd S
• Calculated formula: C13 H11 Cl N4 Pd S
• SMILES: [Pd]12([N](N=C(S1)N)=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: 12.089 ± 0.004 Å
• b: 21.801 ± 0.007 Å
• c: 11.48 ± 0.004 Å
• α: 90°
• β: 108.35 ± 0.03°
• γ: 90°
• Cell volume: 2871.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.083
• Goodness-of-fit parameter for all reflections: 1.117
• Goodness-of-fit parameter for significantly intense reflections: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No