Information card for entry 4029442

Structure parameters

• Formula: C16 H17 N2 O3.5 Pd S2
• Calculated formula: C16 H14 N2 O3.5 Pd S2
• SMILES: [Pd]12(c3c(c4[n]1c(sc4)C)cccc3c1[n]2c(sc1)C)OC(=O)C.O.O
• Title of publication: Suzuki-Miyaura coupling of aryl iodides, bromides, and chlorides catalyzed by bis(thiazole) pincer palladium complexes.
• Authors of publication: Luo, Qun-Li; Tan, Jian-Ping; Li, Zhi-Fu; Nan, Wen-Hui; Xiao, Dong-Rong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2012
• Journal volume: 77
• Journal issue: 18
• Pages of publication: 8332 - 8337
• a: 23.163 ± 0.005 Å
• b: 6.9651 ± 0.0014 Å
• c: 23.617 ± 0.005 Å
• α: 90°
• β: 118.15 ± 0.03°
• γ: 90°
• Cell volume: 3359.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2588
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4027506
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No