Information card for entry 4310743

Structure parameters

• Formula: C19 H31 Al2 N3 O
• Calculated formula: C19 H31 Al2 N3 O
• SMILES: [Al]1(C)(C)[N](Cc2cccn2C(N1c1ccccc1)=[O][Al](C)(C)C)(C)C
• Title of publication: Metal-Induced Coordination Inversion and Carbon-Nitrogen Bond Rearrangement. Structurally Characterized Phenyl Isocyanate Inserted into Aluminum Methyl Compounds and O- and N-Bound Aluminum Compounds
• Authors of publication: Chia-Fu Tsai; Hsing-Jen Chen; Jr-Chiuan Chang; Cheng-Hsiang Hung; Chun-Chia Lai; Ching-Han Hu; Jui-Hsien Huang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2183 - 2188
• a: 9.3229 ± 0.001 Å
• b: 13.55 ± 0.0015 Å
• c: 17.8097 ± 0.0019 Å
• α: 90°
• β: 91.595 ± 0.002°
• γ: 90°
• Cell volume: 2248.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1081
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.725
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No