Crystal system: orthorhombic
| a: | 33.619 (±0.007) Å |
| b: | 7.82 (±0.001) Å |
| c: | 7.728 (±0.001) Å |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: Lead chloride, benzylamine (Merck), HCl, DMF
Product: Colorless crystals
Description: Benzyl ammonium chloride was prepared by adding a stoichiometric amount of 37% concentrated HCl to benzylamine. Then, the solvent from a dimethylformamide solution of lead chloride and benzyl ammonium chloride (1:2) was slowly evaporated.
Method: Single crystal X-ray diffraction
Description: Nicolet P3, Wyckoff diffractometer with Mo Ka radiation (0.71073 À)
Crystal system: tetragonal
| a: | 33.40233721 Å |
| b: | 7.749495292 Å |
| c: | 7.599595322 Å |
| α: | 89.99984933° |
| β: | 89.9997764° |
| γ: | 89.99841347° |
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE+TS
K-point grid: 2x5x5
Level of relativity: atomic ZORA
Basis set definition: intermediate