Information card for entry 4067869

Structure parameters

• Formula: C58 H48 N2 O6 P2 Pd
• Calculated formula: C58 H48 N2 O6 P2 Pd
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[CH](=[CH]1C(=O)Oc1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1.Cc1ccccc1
• Title of publication: Influence of Electronically and Sterically Tunable Cinnamate Ligands on the Spectroscopic, Kinetic, and Thermodynamic Properties of Bis(triphenylphosphine)palladium(0) Olefin Complexes
• Authors of publication: Buchner, Magnus R.; Bechlars, Bettina; Wahl, Bernhard; Ruhland, Klaus
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 588
• a: 9.6523 ± 0.0004 Å
• b: 14.5248 ± 0.0007 Å
• c: 18.521 ± 0.0009 Å
• α: 84.013 ± 0.002°
• β: 81.214 ± 0.002°
• γ: 74.762 ± 0.001°
• Cell volume: 2470.3 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No