Information card for entry 1573140

Structure parameters

• Formula: C45 H50 Cl4 N4 Pd S
• Calculated formula: C45 H50 Cl4 N4 Pd S
• SMILES: [Pd](Cl)(Cl)([n]1ccsc1N)=C1N(C2=C(N1c1c(C(C)C)cccc1C(C)C)C1c3ccccc3C2c2c1cccc2)c1c(cccc1C(C)C)C(C)C.ClCCl
• Title of publication: Dibenzobarrelene-derived Pd-NHCs: efficient precatalysts for the Suzuki–Miyaura polycondensations of dichloroarene monomers
• Authors of publication: Guo, Yuman; Wu, Hao; Zhang, Meng-Jiao; Liu, Feng-Shou
• Journal of publication: Polymer Chemistry
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 4962 - 4971
• a: 13.0079 ± 0.0002 Å
• b: 24.0698 ± 0.0003 Å
• c: 13.9399 ± 0.0002 Å
• α: 90°
• β: 101.178 ± 0.001°
• γ: 90°
• Cell volume: 4281.75 ± 0.11 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No