Information card for entry 4119200

Structure parameters

• Formula: C38 H54 Cl10 N2 O2 Si
• Calculated formula: C38 H54 Cl10 N2 O2 Si
• SMILES: [Cl-].[Si](O[C@@H](c1cc(n(=O)c2ccccc12)C12CC3CC(C2)CC(C1)C3)[C@@H]1[NH+]2CC[C@@H](C1)[C@H](C2)C=C)(C(C)(C)C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Palladium-Catalyzed C-H Activation/Cross-Coupling of Pyridine N-Oxides with Nonactivated Secondary Alkyl Bromides
• Authors of publication: Bin Xiao; Zhao-Jing Liu; Lei Liu; Yao Fu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 616 - 619
• a: 10.8079 ± 0.0013 Å
• b: 11.3243 ± 0.0011 Å
• c: 39.272 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4806.6 ± 1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• 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: 0.1031
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No