Information card for entry 7130187

Structure parameters

• Formula: C74 H80 Cl4 N4 Pd2
• Calculated formula: C74 H80 Cl4 N4 Pd2
• SMILES: [Pd]1(Cl)([Cl][Pd]([Cl]1)(Cl)=C1N(c2c(N1c1c(C(C)C)cccc1C(C)C)c1cccc3cccc2c13)c1c(C(C)C)cccc1C(C)C)=C1N(c2c(C(C)C)cccc2C(C)C)c2c3cccc4c3c(ccc4)c2N1c1c(C(C)C)cccc1C(C)C
• Title of publication: Air-Stable, Well-Defined Palladium–BIAN–NHC Chloro Dimer: Fast-Activating, Highly Efficient Catalyst for Cross-Coupling
• Authors of publication: Zhang, Jin; Li, Tao; Li, Xue; Zhang, Gaopeng; Fang, Shuai; Yan, Wenxuan; Li, Xiangyang; Yang, Xiufang; Ma, Yangmin; Szostak, Michal
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.932 ± 0.005 Å
• b: 15.475 ± 0.004 Å
• c: 22.985 ± 0.006 Å
• α: 90°
• β: 94.362 ± 0.014°
• γ: 90°
• Cell volume: 6714 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.097
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No