Crystal system: monoclinic
| a: | 8.7537 (±0.00019) Å |
| b: | 7.95502 (±0.00016) Å |
| c: | 19.5038 (±0.0005) Å |
| α: | 90° |
| β: | 93.806 (±0.002)° |
| γ: | 90° |
Starting materials: S-1-(1-naphthyl)ethylamine, PbBr2
Product: S-1-(1-naphthyl)ethylammonium lead bromide
Description: A hot solution of PbBr2 (45 mg, 0.12 mmol) and S-1-(1-naphthyl)ethylamine (39 µL, 0.24 mmol ) in 0.5 ml aq. HBr and 1.2 ml deionized water in a sealed vial with an N2 atmosphere was slowly 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 Rigaku XtaLAB Synergy-S diffractometer using Mo-Kα radiation (λ=0.710 Å) and X-ray tube operating at 50 kV and 30 mA.
Crystal system: monoclinic
| a: | 19.26901142 Å |
| b: | 7.788285595 Å |
| c: | 8.763260853 Å |
| α: | 90.00049022° |
| β: | 95.33837551° |
| γ: | 89.9972677° |
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
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