Information card for entry 4106093

Structure parameters

• Formula: C28 H35 Li N2 O2
• Calculated formula: C28 H35 Li N2 O2
• SMILES: [Li]1([O]2CCCC2)([O]2CCCC2)[N](c2c(cccc2)c2ccccc2)c2c([N]1(C)C)cccc2
• Title of publication: A Structure-Activity Study of Ni-Catalyzed Alkyl-Alkyl Kumada Coupling. Improved Catalysts for Coupling of Secondary Alkyl Halides
• Authors of publication: Peng Ren; Oleg Vechorkin; Kim von Allmen; Rosario Scopelliti; Xile Hu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7084 - 7095
• a: 9.9517 ± 0.0006 Å
• b: 9.9517 ± 0.0006 Å
• c: 21.757 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1866.1 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No