Formula:

C14 H7 N3 O3

Crystal density:

1.44 g/cc

Color:

colorless

OMDB ID:

33458

COD ID:

2217503

Publication details:

3-(2-Nitrophenoxy)phthalonitrile

Publisher:

Acta Crystallographica Section E, 2008, vol: 64, page: o356

Version History:

No changes

Crystallographic Information

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a 8.0814(17)
b 7.9899(12)
c 19.068(3)
α 90.00
β 95.944(15)
γ 90.00
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) 2.7354
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  9.485
Effective heavy hole mass (me)  9.485
Effective electron mass (me)  4.546
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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