''
Formula:

C18 H12 Fe2 O7 S

Crystal density:

1.75 g/cc

Color:

red

Database ID:

36

COD ID:

4081467

Publication details:

Skeletal Modification of Benzothiophene Mediated by Iron Carbonyls: Insertion of Terminal Alkynes with Migration of Amino and Alkoxy Groups

Publisher:

Organometallics, 2013, vol: 32, page: 5030

Version History:

No changes

Crystallographic Information

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a 8.1802(8)
b 8.8256(11)
c 13.2557(16)
α 102.680(3)
β 98.145(3)
γ 95.024(3)
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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) 2.0503
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  28.02
Effective heavy hole mass (me)  28.02
Effective electron mass (me)  17.38
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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