Information card for entry 4132173

Structure parameters

• Formula: C21 H18 Cl N2 O Pd
• Calculated formula: C21 H18 Cl N2 O Pd
• Title of publication: C(alkenyl)-H Activation via Six-Membered Palladacycles: Catalytic 1,3-Diene Synthesis.
• Authors of publication: Liu, Mingyu; Yang, Pusu; Karunananda, Malkanthi K.; Wang, Yanyan; Liu, Peng; Engle, Keary M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 17
• Pages of publication: 5805 - 5813
• a: 15.5251 ± 0.0004 Å
• b: 13.7858 ± 0.0004 Å
• c: 17.6487 ± 0.0005 Å
• α: 90°
• β: 112.346 ± 0.001°
• γ: 90°
• Cell volume: 3493.62 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No