''
Formula:

C20 H17 Fe2 O7 P Se2

Crystal density:

1.9 g/cc

Database ID:

231

COD ID:

4080970

Publication details:

Synthesis, Structures, and Some Properties of Diiron Oxadiselenolate (ODSe) and Thiodiselenolate (TDSe) Complexes as Models for the Active Site of [FeFe]-Hydrogenases

Publisher:

Organometallics, 2013, vol: 32, page: 3673

Version History:

No changes

Crystallographic Information

Explore
Interact
a 8.2079(16)
b 10.782(2)
c 13.742(3)
α 99.86(3)
β 95.20(3)
γ 100.43(3)
Download .cif file View in COD

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

Select a range with the left mouse button to zoom in


* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 2.4351
Magnetization density (μB/Å3) 0
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

Community Contributions

Add your contribution

There isn't any community contribution for this material.

Services

Propose or request a new service

There isn't any service proposal or request for this material.

Similar Materials

See the similar materials for this material by logging in.

Comments

See the community comments for this material by logging in.