Formula:

C18 H18 N6 S2

Crystal density:

1.38 g/cc

Color:

yellow

OMDB ID:

28507

COD ID:

2207364


Publication details:

2,3-Bis(1-methyl-1H-imidazol-2-ylsulfanylmethyl)quinoxaline

Publisher:

Acta Crystallographica Section E, 2005, vol: 61, page: o3939


Version History:

No changes

Crystallographic Information

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a 6.8978(14)
b 9.953(2)
c 14.556(3)
α 96.495(4)
β 97.418(3)
γ 109.863(3)
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P -1
Hall symmetry space group -P 1
Space group IT number 2

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) 2.0303
Magnetization density (μB3) 0
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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