''
Formula:

C22 H27 Co O6 Ti

Crystal density:

1.44 g/cc

Database ID:

189

COD ID:

4062411

Publication details:

Novel Titanium-Cobalt Complexes Formed by Reductive Cleavage of a Co-Co Bond in Co2(CO)8 by Titanocene t-Butoxides: Synthesis, Characterization, and Mechanistic Aspects for Metal-Metal Bonds Recombination

Publisher:

Organometallics, 2003, vol: 22, page: 4885

Version History:

No changes

Crystallographic Information

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a 7.628(2)
b 9.686(3)
c 10.081(3)
α 58.36(2)
β 72.66(2)
γ 64.84(2)
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Symmetry properties

Hermann-Mauguin symmetry space group P 1
Hall symmetry space group P 1
Space group IT number

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) 1.4811
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  63.86
Effective heavy hole mass (me)  63.86
Effective electron mass (me)  34.04
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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