Information card for entry 7126461

Structure parameters

• Formula: C85.5 H128 Al2 N8
• Calculated formula: C82 H124 Al2 N8
• SMILES: [Al]12([N](C3CCCCC3)=C([Al]34N(C(C(=C)N4c4c(cccc4C(C)C)C(C)C)(C)C(=[N]3C3CCCCC3)NC3CCCCC3)c3c(cccc3C(C)C)C(C)C)N2C2CCCCC2)N(C(=C(C)N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Reduction of carbodiimides by a dialumane through insertion and cycloaddition.
• Authors of publication: Xiao, Lin; Chen, Weixing; Shen, Lingyi; Liu, Li; Xue, Yujie; Zhao, Yanxia; Yang, Xiao-Juan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 47
• Pages of publication: 6352 - 6355
• a: 12.9012 ± 0.001 Å
• b: 15.4561 ± 0.0013 Å
• c: 22.3126 ± 0.0017 Å
• α: 100.431 ± 0.003°
• β: 95.38 ± 0.003°
• γ: 110.218 ± 0.003°
• Cell volume: 4046.7 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No