Information card for entry 1553883

Structure parameters

• Formula: C43 H60 N2 P Sc Si2
• Calculated formula: C43 H60 N2 P Sc Si2
• SMILES: [Sc]12([P](c3c([N]2=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)cccc3)(c1ccccc1)c1ccccc1)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Scandium-catalyzed C(sp3)‒H alkylation of N,N-dimethyl anilines with alkenes
• Authors of publication: Gao, Hongjie; Su, Jianhong; Xu, Pengfei; Xu, Xin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 59
• a: 10.8597 ± 0.0007 Å
• b: 13.0923 ± 0.0008 Å
• c: 18.0508 ± 0.0012 Å
• α: 75.984 ± 0.002°
• β: 74.865 ± 0.002°
• γ: 66.722 ± 0.002°
• Cell volume: 2247.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No