''
Formula:

C15 H20 B10 Fe2 O3 Se2

Crystal density:

1.8 g/cc

Database ID:

356

COD ID:

4076780

Publication details:

Dinuclear Half-Sandwich Complexes Containing Bridging 1,2-Dicarba-closo-dodecaborane-1,2-dichalcogenolato Ligands. Molecular Structures of Cp2Fe2(CO)3[\m-Se2C2(B10H10)], Cp2Ru2[\m-S2C2(B10H10)]2, and Cp*2Ru2(\m-Se)[\m-Se2C2(B10H10)]

Publisher:

Organometallics, 2002, vol: 21, page: 2533

Version History:

No changes

Crystallographic Information

Explore
Interact
a 9.737(2)
b 10.339(2)
c 13.086(3)
α 91.72(3)
β 104.85(3)
γ 113.69(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) 1.1724
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  17.33
Effective heavy hole mass (me)  17.33
Effective electron mass (me)  6.46
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.