Information card for entry 1543409

Structure parameters

• Formula: C24 H22 N6 O3 Pd
• Calculated formula: C24 H22 N6 O3 Pd
• SMILES: [Pd]12([n]3nn(c4ccccc4)cc3C(C)(C)N1C(=O)[C@H](C2)N1C(=O)c2ccccc2C1=O)[N]#CC
• Title of publication: Silver-Free Palladium-Catalyzed sp(3) and sp(2) C-H Alkynylation Promoted by a 1,2,3-Triazole Amine Directing Group.
• Authors of publication: Ye, Xiaohan; Xu, Chang; Wojtas, Lukasz; Akhmedov, Novruz G.; Chen, Hao; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2970 - 2973
• a: 10.222 ± 0.0003 Å
• b: 20.4529 ± 0.0006 Å
• c: 11.0286 ± 0.0003 Å
• α: 90°
• β: 102.19 ± 0.002°
• γ: 90°
• Cell volume: 2253.76 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No