Crystal system: orthorhombic
| a: | 7.729 (±0.002) Å |
| b: | 50.44 (±0.01) Å |
| c: | 7.515 (±0.002) Å |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: Lead chloride, 2-anthrylmethyl-amine, HCl, DMF
Product: Colorless crystals
Description: Prepare 2-anthrylmethyl-amine from the procedure outlined in [1] and [2]. Prepare the adjunct hydrochloride salt by adding a stoichiometric amount of 37% concentrated HCl. Slowly evaporate the solvent from a solution of lead chloride and 2-anthrylmethyl-ammonium chloride with the stoichiometric 1:2 in dimethylformamide.
Comment: References: [1] Ellis, G. P.; Romney-Alexander, T. M.: Cyanation of Aromatic Halides. Chem. Rev. 87 (1987) 779-794. [2] Dahn, Η.; Zoller, P.; Solms, U.: Über die Hydrogenolyse von α- und ß-Menaphtylamin-Derivaten. Helv. Chim. Acta 37 (1954) 565-574.
Method: X-ray diffraction
Description: Nicolet P3, Wyckoff with Mo Ka radiation (0.71073 Â). Programs used were SHELXS-86 and SHELXL-93.
Crystal system: tetragonal
| a: | 49.61369957 Å |
| b: | 7.611533923 Å |
| c: | 7.588233144 Å |
| α: | 89.99896954° |
| β: | 90.00060491° |
| γ: | 91.1350882° |
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