Information card for entry 4076646

Structure parameters

• Formula: C16.5 H23 Cl N2 O4 Pd
• Calculated formula: C16.5 H23 Cl N2 O4 Pd
• SMILES: [Pd]12([n]3c(cccc3)C(=[N]1C(C)C)C)[CH](=[CH]2C(=O)OC)C(=O)OC.ClCCl
• Title of publication: Palladium(0) Complexes with Unsymmetric Bidentate Nitrogen Ligands for the Stereoselective Hydrogenation of 1-Phenyl-1-propyne to (Z)-1-Phenyl-1-propene
• Authors of publication: van Laren, Martijn W.; Duin, Marcel A.; Klerk, Chantal; Naglia, Michele; Rogolino, Dominga; Pelagatti, Paolo; Bacchi, Alessia; Pelizzi, Corrado; Elsevier, Cornelis J.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 8
• Pages of publication: 1546
• a: 13.629 ± 0.002 Å
• b: 20.363 ± 0.002 Å
• c: 14.169 ± 0.002 Å
• α: 90°
• β: 93.369 ± 0.002°
• γ: 90°
• Cell volume: 3925.5 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No