''
Formula:

C22 H28 N4 Si Zn

Crystal density:

1.3 g/cc

Database ID:

351

COD ID:

4070904

Publication details:

Synthesis, Characterization, and Catalysis in ϵ-Caprolactone Polymerization of Aluminum and Zinc Complexes Supported byN,N,N-Chelate Ligands

Publisher:

Organometallics, 2008, vol: 27, page: 1626

Version History:

No changes

Crystallographic Information

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Interact
a 8.0286(16)
b 11.2735(18)
c 12.947(2)
α 79.004(2)
β 80.062(2)
γ 83.476(2)
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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) 2.0138
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

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