Information card for entry 7107060

Structure parameters

• Formula: C43 H46 Cl5 N3 Pd
• Calculated formula: C43 H46 Cl5 N3 Pd
• SMILES: [Pd](Cl)(Cl)([n]1cccc(Cl)c1)=C1N(c2c3cccc4c3c(ccc4)c2N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.ClCCl
• Title of publication: A highly efficient precatalyst for amination of aryl chlorides: synthesis, structure and application of a robust acenaphthoimidazolylidene palladium complex
• Authors of publication: Tao Tu; Weiwei Fang; Jiang Jian
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12358
• a: 31.83 ± 0.02 Å
• b: 12.576 ± 0.008 Å
• c: 23.076 ± 0.014 Å
• α: 90°
• β: 98.962 ± 0.015°
• γ: 90°
• Cell volume: 9124 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No