Information card for entry 1559997

Structure parameters

• Formula: C23 H40 Cl O2 P Pd
• Calculated formula: C23 H40 Cl O2 P Pd
• SMILES: [Pd]1([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([O]=C(O1)C(C)(C)C)c1ccccc1Cl
• Title of publication: The site-selectivity and mechanism of Pd-catalyzed C(sp²)-H arylation of simple arenes.
• Authors of publication: Kim, Daeun; Choi, Geunho; Kim, Weonjeong; Kim, Dongwook; Kang, Youn K.; Hong, Soon Hyeok
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 363 - 373
• a: 9.7932 ± 0.0005 Å
• b: 13.0955 ± 0.0006 Å
• c: 19.8473 ± 0.001 Å
• α: 90°
• β: 93.9044 ± 0.0018°
• γ: 90°
• Cell volume: 2539.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0629
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No