Formula:

C5 H10 Cl N3

Crystal density:

1.35 g/cc

Color:

colorless

OMDB ID:

24288

COD ID:

2240558

Publication details:

Crystal structure of 2-(1H-imidazol-4-yl)ethanaminium chloride

Publisher:

Acta Crystallographica Section E, 2015, vol: 71, page: o301

Version History:

No changes

Crystallographic Information

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a 4.5840(2)
b 9.1614(3)
c 17.3114(5)
α 90
β 91.6820(10)
γ 90
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/n 1
Hall symmetry space group -P 2yn
Space group IT number 14

Band structure and density of states

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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 4.5702
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  5.735
Effective heavy hole mass (me)  5.735
Effective electron mass (me)  6.68
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
INCAR.gz POSCAR.gz KPOINTS.gz
Band structure
INCAR.gz POSCAR.gz KPOINTS.gz
Density of states
INCAR.gz POSCAR.gz KPOINTS.gz

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