Information card for entry 4515494

Structure parameters

• Formula: C33 H48 Al N3 Si3
• Calculated formula: C33 H48 Al N3 Si3
• SMILES: [Al]12([n]3ccccc3C3C=C(C(C[Si](C)(C)C)C([N]1=3)=c1n2cccc1)c1ccccc1)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Dearomatization and Functionalization of Terpyridine Ligands Leading to Unprecedented Zwitterionic Meisenheimer Aluminum Complexes and Their Use in Catalytic Hydroboration
• Authors of publication: Zhang, Guoqi; Wu, Jing; Zeng, Haisu; Neary, Michelle C.; Devany, Matthew; Zheng, Shengping; Dub, Pavel A.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 874
• a: 9.2076 ± 0.0011 Å
• b: 12.1268 ± 0.0014 Å
• c: 16.763 ± 0.002 Å
• α: 98.513 ± 0.007°
• β: 98.865 ± 0.007°
• γ: 103.694 ± 0.006°
• Cell volume: 1763.3 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No