Formula:

C11 H10 Cl N

Crystal density:

1.36 g/cc

Color:

colorless

OMDB ID:

32702

COD ID:

2226811

Publication details:

4-Chloro-2,5-dimethylquinoline

Publisher:

Acta Crystallographica Section E, 2010, vol: 66, page: o2020

Version History:

No changes

Crystallographic Information

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a 6.9534(9)
b 13.0762(14)
c 10.4306(11)
α 90.00
β 99.239(8)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21/c 1
Hall symmetry space group -P 2ybc
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) 3.0003
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  6.35
Effective heavy hole mass (me)  6.35
Effective electron mass (me)  14.36
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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