Information card for entry 4031048

Structure parameters

• Formula: C41 H51 Al N2 S
• Calculated formula: C41 H51 Al N2 S
• SMILES: [Al]1([N](=CC(C(=S)N1c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)(CC(C)C)CC(C)C
• Title of publication: Hydroalumination of Ketenimines and Subsequent Reactions with Heterocumulenes: Synthesis of Unsaturated Amide Derivatives and 1,3-Diimines.
• Authors of publication: Jin, Xing; Willeke, Matthias; Lucchesi, Ralph; Daniliuc, Constantin-Gabriel; Fröhlich, Roland; Wibbeling, Birgit; Uhl, Werner; Würthwein, Ernst-Ulrich
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6062 - 6075
• a: 16.316 ± 0.003 Å
• b: 18.957 ± 0.004 Å
• c: 24.372 ± 0.005 Å
• α: 90°
• β: 93.41 ± 0.03°
• γ: 90°
• Cell volume: 7525 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No