Crystal system: monoclinic
| a: | 19.2528 (±0.0009) Å |
| b: | 8.0769 (±0.0004) Å |
| c: | 8.728 (±0.0005) Å |
| α: | 90° |
| β: | 90.281 (±0.003)° |
| γ: | 90° |
Starting materials: 1-(1-naphthyl)ethylamine (98%), PbBr2
Product: 1-(1-naphthyl)ethylammoium lead bromide
Description: A hot solution of 1-(1-naphthyl)ethylamine (39 µL, 0.24 mmol ) and PbBr2 (45 mg, 0.12 mmol) in 0.5 ml of aq. HBr and 1.2 ml methanol is cooled from 95 °C to room temperature over 48 hr. The colorless plate-like crystals were filtered, washed with diethyl ether, and vacuum-dried.
Method: Single crystal X-ray diffraction
Description: Single crystal X-ray diffraction (XRD) was performed at 298 K on a Bruker APEX II CCD diffractometer using Mo-Kα radiation (λ=0.710 Å) and X-ray tube operating at 50 kV and 30 mA
Crystal system: triclinic
| a: | 19.281792 Å |
| b: | 7.89799713 Å |
| c: | 8.749358062 Å |
| α: | 90.00061278° |
| β: | 91.98100681° |
| γ: | 89.98667918° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE
K-point grid: 2×4×4
Level of relativity: atomic ZORA
Basis set definition: NAO
External repositories:
Crystal system: monoclinic
| a: | 19.281792 Å |
| b: | 7.89799713 Å |
| c: | 8.749358062 Å |
| α: | 90.00061278° |
| β: | 91.98100681° |
| γ: | 89.98667918° |
Code: FHI-aims
Level of theory: DFT
Exchange-correlation functional: PBE
K-point grid: 2×4×4
Level of relativity: atomic ZORA
Basis set definition: NAO
External repositories: