Information card for entry 1573141

Structure parameters

• Formula: C82 H88 Cl4 N4 Pd2
• Calculated formula: C82 H88 Cl4 N4 Pd2
• SMILES: [Pd]1([Cl][Pd](Cl)([Cl]1)=C1N(c2c(C(C)C)cccc2C(C)C)C2=C(N1c1c(C(C)C)cccc1C(C)C)C1c3c(C2c2c1cccc2)cccc3)(Cl)=C1N(C2=C(N1c1c(cccc1C(C)C)C(C)C)C1c3c(cccc3)C2c2c1cccc2)c1c(C(C)C)cccc1C(C)C
• 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: 12.9002 ± 0.0004 Å
• b: 27.2207 ± 0.001 Å
• c: 20.8068 ± 0.0007 Å
• α: 90°
• β: 90.068 ± 0.003°
• γ: 90°
• Cell volume: 7306.4 ± 0.4 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1117
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No