Information card for entry 1553842

Structure parameters

• Formula: C40 H48 Cl2 N2 O2 Pd
• Calculated formula: C40 H48 Cl2 N2 O2 Pd
• SMILES: [Pd]1([N](=C2C(=[N]1c1ccc(cc1C(C)(C)C)C(C)(C)C)c1c3c2cccc3ccc1)c1ccc(cc1C(C)(C)C)C(C)(C)C)(Cl)Cl.O.O
• Title of publication: Direct C‒H heteroarylation by an acenaphthyl-based α-diimine palladium complex: improvement of the reaction efficiency for bi(hetero)aryls under aerobic conditions
• Authors of publication: Chen, Fu-Min; Huang, Fei-Dong; Yao, Xue-Yi; Li, Tian; Liu, Feng-Shou
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2336
• a: 11.7394 ± 0.0011 Å
• b: 19.838 ± 0.0019 Å
• c: 16.5546 ± 0.0012 Å
• α: 90°
• β: 94.489 ± 0.007°
• γ: 90°
• Cell volume: 3843.5 ± 0.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.1182
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No