Formula:

C10 H10 Br2 N2

Crystal density:

1.87 g/cc

Color:

colorless

OMDB ID:

30131

COD ID:

2236287

Publication details:

Redetermination of 2,2'-bipyridine-1,1'-diium dibromide

Publisher:

Acta Crystallographica Section E, 2012, vol: 68, page: o3033

Version History:

No changes

Crystallographic Information

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a 7.5568(6)
b 9.7747(7)
c 15.3533(12)
α 90.00
β 95.830(7)
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) 1.1706
Magnetization density (μB/Å3) 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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