Information card for entry 4344692

Structure parameters

• Formula: C38 H40 Br2 N4 Pd
• Calculated formula: C38 H40 Br2 N4 Pd
• SMILES: c1(C)cc(c(N2C(=[Pd](=C3N(C=CN3c3c(cc(cc3C)C)C)Cc3ccccc3)(Br)Br)N(C=C2)Cc2ccccc2)c(c1)C)C
• Title of publication: Poly(benzyl ether) Dendrimers Functionalized at the Core with Palladium Bis(N-Heterocyclic Carbene) Complexes as Catalysts for the Heck Coupling Reaction.
• Authors of publication: Ortiz, Alba M.; Sánchez-Méndez, Alberto; de Jesús, Ernesto; Flores, Juan C.; Gómez-Sal, Pilar; Mendicuti, Francisco
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 1304 - 1314
• a: 8.374 ± 0.005 Å
• b: 10.292 ± 0.005 Å
• c: 11.427 ± 0.005 Å
• α: 88.822 ± 0.005°
• β: 78.895 ± 0.005°
• γ: 68.837 ± 0.005°
• Cell volume: 899.9 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No