Information card for entry 7056246

Structure parameters

• Formula: C38 H47 Cl2 N3 Pd
• Calculated formula: C38 H47 Cl2 N3 Pd
• SMILES: [Pd](Cl)(Cl)([n]1ccccc1)=C1N(Cc2c(c(c(c(c2C)C)C)C)C)c2c(N1Cc1c(c(c(c(c1C)C)C)C)C)cc(c(c2)C)C
• 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: 9.6859 ± 0.0004 Å
• b: 11.0724 ± 0.0004 Å
• c: 16.5195 ± 0.0005 Å
• α: 85.518 ± 0.001°
• β: 82.355 ± 0.001°
• γ: 86.301 ± 0.001°
• Cell volume: 1747.91 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0356
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No