Information card for entry 4515477

Structure parameters

• Formula: C23 H40 N Sc Si2
• Calculated formula: C23 H40 N Sc Si2
• SMILES: [Sc]12345([n]6c(C)cccc6[c]62[c]3([c]4([c]5([c]61C)C)C)C)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Tandem Cyclization/Hydroarylation of α,ω-Dienes Triggered by Scandium-Catalyzed C‒H Activation
• Authors of publication: Tang, Bin; Hu, Xiaoyan; Liu, Chunli; Jiang, Tao; Alam, Fakhre; Chen, Yanhui
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 599
• a: 9.616 ± 0.003 Å
• b: 10.433 ± 0.004 Å
• c: 13.436 ± 0.005 Å
• α: 100.936 ± 0.008°
• β: 95.927 ± 0.007°
• γ: 95.808 ± 0.008°
• Cell volume: 1306.3 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No