Information card for entry 4037157

Structure parameters

• Formula: C51 H51 Cl N2 Pd
• Calculated formula: C51 H51 Cl N2 Pd
• SMILES: [Pd]12(Cl)([CH2]=[CH]1C2)=C1N(C(=C(N1Cc1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
• Title of publication: Deuterodechlorination of Aryl/Heteroaryl Chlorides Catalyzed by a Palladium/Unsymmetrical NHC System.
• Authors of publication: Kuriyama, Masami; Hamaguchi, Norihisa; Yano, Gemba; Tsukuda, Kotaro; Sato, Kanako; Onomura, Osamu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 8934 - 8946
• a: 10.5786 ± 0.001 Å
• b: 17.4231 ± 0.0017 Å
• c: 22.099 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4073.1 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No