Information card for entry 4088759

Structure parameters

• Formula: C34 H28 Cl3 N3 Pd
• Calculated formula: C34 H28 Cl3 N3 Pd
• SMILES: [Pd](Cl)(Cl)([n]1cccc(Cl)c1)=C1N(C(=C(N1c1c(C)cccc1)c1ccccc1)c1ccccc1)c1c(cccc1)C
• Title of publication: Sterically Encumbered Tetraarylimidazolium Carbene Pd-PEPPSI Complexes: Highly Efficient Direct Arylation of Imidazoles with Aryl Bromides under Aerobic Conditions
• Authors of publication: He, Xu-Xian; Li, Yinwu; Ma, Bei-Bei; Ke, Zhuofeng; Liu, Feng-Shou
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 16
• Pages of publication: 2655
• a: 11.6947 ± 0.0004 Å
• b: 22.7022 ± 0.0007 Å
• c: 13.3106 ± 0.0004 Å
• α: 90°
• β: 120.437 ± 0.002°
• γ: 90°
• Cell volume: 3046.88 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0566
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No