Formula:

C12 H10 N4

Crystal density:

1.34 g/cc

Color:

colorless

OMDB ID:

4716

COD ID:

7151889

Publication details:

N-aryl pyrazoles: DFT calculations of CH acidity and deprotonative metallation using a combination of lithium and zinc amides

Publisher:

Organic & Biomolecular Chemistry, 2011, vol: 9, page: 4671

Version History:

No changes

Crystallographic Information

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a 7.745(4)
b 12.472(6)
c 10.787(5)
α 90
β 92.060(14)
γ 90
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) 3.6342
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  9.33
Effective heavy hole mass (me)  9.33
Effective electron mass (me)  17.34
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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