Information card for entry 4344693

Structure parameters

• Formula: C72 H70 Br2 N4 O4 Pd
• Calculated formula: C72 H70 Br2 N4 O4 Pd
• SMILES: [Pd](Br)(Br)(=C1N(C=CN1c1c(cc(cc1C)C)C)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)=C1N(C=CN1c1c(cc(cc1C)C)C)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.c1ccccc1
• 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: 11.843 ± 0.002 Å
• b: 12.7275 ± 0.0018 Å
• c: 21.447 ± 0.004 Å
• α: 75.544 ± 0.01°
• β: 83.173 ± 0.013°
• γ: 81.698 ± 0.012°
• Cell volume: 3086 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1205
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No