Information card for entry 4067871

Structure parameters

• Formula: C51 H41 N O4 P2 Pd
• Calculated formula: C51 H41 N O4 P2 Pd
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[CH](=[CH]1c1ccc(N(=O)=O)cc1)C(=O)Oc1ccccc1
• 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: 47.8785 ± 0.0016 Å
• b: 9.8204 ± 0.0004 Å
• c: 19.4453 ± 0.0007 Å
• α: 90°
• β: 108.515 ± 0.001°
• γ: 90°
• Cell volume: 8669.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0251
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No