''
Formula:

C16 H12 Fe O4 S2

Crystal density:

1.56 g/cc

Color:

red

Database ID:

38

COD ID:

4077573

Publication details:

Synthesis and Characterization of Novel Iron(0) Complexes Derived from \a,\b-Unsaturated-Ketone Analogues with \b-Positioned Heteroatoms Containing Covalent and Coordination Bonds

Publisher:

Organometallics, 2000, vol: 19, page: 4127

Version History:

No changes

Crystallographic Information

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a 7.416(2)
b 10.182(3)
c 11.486(4)
α 75.62(2)
β 87.70(2)
γ 80.13(2)
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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) 2.0395
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  14.31
Effective heavy hole mass (me)  14.31
Effective electron mass (me)  7.13
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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