Information card for entry 4310742

Structure parameters

• Formula: C16 H22 Al N3 O
• Calculated formula: C16 H22 Al N3 O
• SMILES: [Al]1(C)(C)[N](Cc2cccn2/C(=N/c2ccccc2)O1)(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: 13.274 ± 0.002 Å
• b: 10.54 ± 0.0017 Å
• c: 12.2178 ± 0.0019 Å
• α: 90°
• β: 101.194 ± 0.004°
• γ: 90°
• Cell volume: 1676.8 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1716
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No