Information card for entry 4330869

Structure parameters

• Formula: C5 H5 Al Br3 N
• Calculated formula: C5 H5 Al Br3 N
• SMILES: Br[Al](Br)(Br)[n]1ccccc1
• Title of publication: Do Solid-State Structures Reflect Lewis Acidity Trends of Heavier Group 13 Trihalides? Experimental and Theoretical Case Study
• Authors of publication: Alexey Y. Timoshkin; Michael Bodensteiner; Tatiana N. Sevastianova; Anna S. Lisovenko; Elena I. Davydova; Manfred Scheer; Christian Graßl; Alina V. Butlak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11602 - 11611
• a: 6.6643 ± 0.0001 Å
• b: 16.1144 ± 0.0003 Å
• c: 9.3934 ± 0.0002 Å
• α: 90°
• β: 102.537 ± 0.002°
• γ: 90°
• Cell volume: 984.72 ± 0.03 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.0273
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No