Information card for entry 7128369

Structure parameters

• Formula: C62 H87 Al2 N5
• Calculated formula: C62 H87 Al2 N5
• SMILES: [Al]1([Al]2N(C(=C(C)N2c2c(cccc2C(C)C)C(C)C)C)c2c(cccc2C(C)C)C(C)C)(N(C(=C(C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1c(cccc1)C
• Title of publication: Organometallo-macrocycle assembled through dialumane-mediated C-H activation of pyridines.
• Authors of publication: Chen, Weixing; Liu, Li; Zhao, Yanxia; Xue, Yujie; Xu, Wenhua; Li, Nan; Wu, Biao; Yang, Xiao-Juan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 51
• Pages of publication: 6268 - 6271
• a: 12.9942 ± 0.0004 Å
• b: 21.2069 ± 0.0006 Å
• c: 22.7887 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6279.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No