Information card for entry 4034458

Structure parameters

• Formula: C40 H53 Cl N2 Pd
• Calculated formula: C40 H53 Cl N2 Pd
• SMILES: [Pd]1234(Cl)([cH]5[c]1([c]12cccc[c]31[cH]45)C(C)(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: N-Heterocyclic Carbene Ligand-Controlled Chemodivergent Suzuki-Miyaura Cross Coupling.
• Authors of publication: Reeves, Emily K.; Humke, Jenna N.; Neufeldt, Sharon R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11799 - 11812
• a: 15.3184 ± 0.0012 Å
• b: 16.1014 ± 0.0011 Å
• c: 17.6466 ± 0.0013 Å
• α: 90°
• β: 105.951 ± 0.003°
• γ: 90°
• Cell volume: 4184.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0399
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No