Information card for entry 7126405

Structure parameters

• Formula: C41 H45 Cl3 N2 Pd
• Calculated formula: C41 H45 Cl3 N2 Pd
• SMILES: [Pd]12(c3c(c4n(cc5c(c24)c(ccc5)C=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)cccc3)Cl.ClCCl
• Title of publication: Pd-Promoted cross coupling of iodobenzene with vinylgold via an unprecedented phenyl transmetalation from Pd to Au.
• Authors of publication: Wang, Jiwei; Zhan, Licheng; Wang, Gendi; Wei, Yin; Shi, Min; Zhang, Jun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 46
• Pages of publication: 6213 - 6216
• a: 8.822 ± 0.002 Å
• b: 20.173 ± 0.005 Å
• c: 21.011 ± 0.006 Å
• α: 90°
• β: 93.993 ± 0.011°
• γ: 90°
• Cell volume: 3730.2 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0968
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No