Information card for entry 4067868

Structure parameters

• Formula: C58 H49 Cl N O4 P2 Pd
• Calculated formula: C58 H48 Cl N O4 P2 Pd
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[CH](C(=O)Oc2ccc(N(=O)=O)cc2)=[CH]1c1ccc(Cl)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: 9.4951 ± 0.0003 Å
• b: 14.3559 ± 0.0005 Å
• c: 18.8085 ± 0.0007 Å
• α: 84.034 ± 0.002°
• β: 80.54 ± 0.002°
• γ: 73.842 ± 0.002°
• Cell volume: 2424.45 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No