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Formula:

C14 H10 Cl3 Fe0.5 N2

Crystal density:

1.66 g/cc

Database ID:

229

COD ID:

4075364

Publication details:

Novel Heterobimetallic Metallamacrocycles Based on the 1,1‘-Bis(1,8-naphthyrid-2-yl)ferrocene (FcNP2) Ligand:  Structural Characterization of the Complexes [{M(FcNP2)}2]2+(M = CuI, AgI) and {MCl2(FcNP2)}4(M = ZnII, CoII)

Publisher:

Organometallics, 2006, vol: 25, page: 2914

Version History:

No changes

Crystallographic Information

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a 6.254(5)
b 8.277(5)
c 13.294(5)
α 83.973(5)
β 85.470(5)
γ 89.826(5)
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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) 1.7199
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  156
Effective heavy hole mass (me)  156
Effective electron mass (me)  16.57
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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