Information card for entry 4317932

Structure parameters

• Chemical name: Compound 4
• Formula: C42 H42 Al6 Br6 N6
• Calculated formula: C42 H42 Al6 Br6 N6
• SMILES: [Al]12(Br)[N]3(Cc4ccccc4)[Al]4([N]1(Cc1ccccc1)[Al]1([N]5(Cc6ccccc6)[Al]6([N](Cc7ccccc7)([Al]5([N]21Cc1ccccc1)Br)[Al]3([N]46Cc1ccccc1)Br)Br)Br)Br
• Title of publication: Reactions of AlH3.NMe3 with Nitriles: Structural Characterization and Substitution Reactions of Hexameric Aluminum Imides
• Authors of publication: N. Dastagiri Reddy; Herbert W. Roesky; Mathias Noltemeyer; Hans-Georg Schmidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2374 - 2378
• a: 14.175 ± 0.004 Å
• b: 16.678 ± 0.005 Å
• c: 10.731 ± 0.003 Å
• α: 90°
• β: 106.82 ± 0.02°
• γ: 90°
• Cell volume: 2428.4 ± 1.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0839
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No