Information card for entry 4037158

Structure parameters

• Formula: C52 H46 Cl2 F6 N2 Pd Sb
• Calculated formula: C52 H46 Cl2 F6 N2 Pd Sb
• SMILES: [Sb](F)(F)(F)(F)([F-])F.[Pd]1234([CH2]=[CH]1C2)=C1N(C(=C(N1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)C)C)C[c]13c(cc(c[c]41C)C)C.ClCCl
• 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: 14.091 ± 0.002 Å
• b: 12.527 ± 0.002 Å
• c: 27.256 ± 0.004 Å
• α: 90°
• β: 92.128 ± 0.003°
• γ: 90°
• Cell volume: 4807.9 ± 1.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No