Information card for entry 4079146

Structure parameters

• Formula: C46 H54 Cl4 N8 Pd2
• Calculated formula: C46 H54 Cl4 N8 Pd2
• SMILES: [Pd](Cl)(Cl)([n]1ccccc1)c1n(n[n+](C)c1c1cccc(c2[n+](nn(c2[Pd](Cl)(Cl)[n]2ccccc2)c2c(cccc2C(C)C)C(C)C)C)c1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis and Structure of Palladium 1,2,3-Triazol-5-ylidene Mesoionic Carbene PEPPSI Complexes and Their Catalytic Applications in the Mizoroki‒Heck Reaction
• Authors of publication: Keske, Eric C.; Zenkina, Olena V.; Wang, Ruiyao; Crudden, Cathleen M.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6215
• a: 15.235 ± 0.006 Å
• b: 8.948 ± 0.004 Å
• c: 19.304 ± 0.008 Å
• α: 90°
• β: 101.053 ± 0.005°
• γ: 90°
• Cell volume: 2582.8 ± 1.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1509
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No