Information card for entry 7056247

Structure parameters

• Formula: C52 H59 Cl4 N2 P Pd
• Calculated formula: C52 H59 Cl4 N2 P Pd
• SMILES: [Pd](Cl)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(c2c(N1Cc1c(c(c(c(c1C)C)C)C)C)cc(c(c2)C)C)Cc1c(c(c(c(c1C)C)C)C)C.C(Cl)Cl
• Title of publication: Synthesis and catalytic applications of palladium N-heterocyclic carbene complexes as efficient pre-catalysts for Suzuki–Miyaura and Sonogashira coupling reactions
• Authors of publication: Boubakri, L.; Yasar, S.; Dorcet, V.; Roisnel, T.; Bruneau, C.; Hamdi, N.; Ozdemir, I.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 5105 - 5113
• a: 10.3979 ± 0.001 Å
• b: 19.688 ± 0.002 Å
• c: 24.765 ± 0.002 Å
• α: 90°
• β: 99.512 ± 0.003°
• γ: 90°
• Cell volume: 5000 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No