See all entries for this property (2 total)
Crystal system: monoclinic
| a: | 15.3677 Å |
| b: | 8.2431 Å |
| c: | 9.0441 Å |
| α: | 90° |
| β: | 91.905° |
| γ: | 90° |
Starting materials: PbI2, HI(47%), butanolamine (HOC4H8NH2), ethyl acetate
Product: Yellow crystals
Description: PbI2 (0.178 mmol; 0.082 g) was dissolved in 1 mL HI solution. Then HOC4H8NH2 (0.449 mmol; 0.040 g) was added. The precipitate was dissolved at 3 mL ethyl acetate and was kept undisturbed at room temperature. It is assumed that there was a substitution reaction that took place where the amine had an alcohol group substituted with an iodide atom.
Method: Single-crystal X-ray diffraction
Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.
Code: FHI-aims
Level of theory: Density Functional Theory (DFT)
Exchange-correlation functional: PBE-TS
K-point grid: 3X5X5
Level of relativity: atomic ZORA
Basis set definition: intermediate
See all entries for this property (2 total)
Crystal system: monoclinic
| a: | 15.3677 (±0.0008) Å |
| b: | 8.2431 (±0.0004) Å |
| c: | 9.0441 (±0.0004) Å |
| α: | 90° |
| β: | 91.905 (±0.001)° |
| γ: | 90° |
Starting materials: PbI2, HI(47%), butanolamine (HOC4H8NH2), ethyl acetate
Product: Yellow crystals
Description: PbI2 (0.178 mmol; 0.082 g) was dissolved in 1 mL HI solution. Then HOC4H8NH2 (0.449 mmol; 0.040 g) was added. The precipitate was dissolved at 3 mL ethyl acetate and was kept undisturbed at room temperature. It is assumed that there was a substitution reaction that took place where the amine had an alcohol group substituted with an iodide atom.
Method: Single-crystal X-ray diffraction
Description: A Bruker SMART 1K CCD area detector diffractometer using Mo Kalpha radiation was used to measure SCXRD at 173 K. Omega-scans of width 0.3 degrees were used. The SAINT+ version 6.02 program was used for data reduction and the XPREP program was used for absorption corrections. SHELXS-97 was used to directly solve the structure. SHELXL-97 was used for refinement of the structure.