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Formula:

C12 H8 N4 O2

Crystal density:

1.55 g/cc

Color:

orange

Database ID:

178

COD ID:

4077649

Publication details:

Reactivity of Ferrocenylboranes:  Rearrangements versus Electron Transfer Reactions

Publisher:

Organometallics, 2000, vol: 19, page: 5763

Version History:

No changes

Crystallographic Information

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a 8.000(1)
b 6.363(1)
c 10.242(1)
α 90.00
β 99.08(1)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group C 1 2/m 1
Hall symmetry space group -C 2y
Space group IT number 12

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) 1.4238
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  2.805
Effective heavy hole mass (me)  2.805
Effective electron mass (me)  3.9875
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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