Information card for entry 4072874

Structure parameters

• Formula: C61 H87 Al N4
• Calculated formula: C61 H87 Al N4
• SMILES: [Al]12([N](=C(C=C1C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)N(C(C2=Nc1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis of HC[(CBut)(NAr)]2Al (Ar = 2,6-Pri2C6H3) and Its Reaction with Isocyanides, a Bulky Azide, and H2O
• Authors of publication: Li, Xiaofei; Cheng, Xiaoyan; Song, Haibin; Cui, Chunming
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 1039
• a: 14.255 ± 0.002 Å
• b: 18.737 ± 0.003 Å
• c: 21.076 ± 0.003 Å
• α: 90°
• β: 91.189 ± 0.002°
• γ: 90°
• Cell volume: 5628.1 ± 1.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No