''
Formula:

C18 H23 Cl5 Fe N2 O Pd

Crystal density:

1.84 g/cc

Color:

orange

Database ID:

113

COD ID:

4065085

Publication details:

Synthesis, Coordination Behavior, and Structural Features of Chiral Amino-, Pyrazolyl-, and Phosphino-Substituted Ferrocenyloxazolines and Their Application in Asymmetric Hydrogenations

Publisher:

Organometallics, 2011, vol: 30, page: 4711

Version History:

No changes

Crystallographic Information

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a 9.1951(14)
b 9.7544(14)
c 12.6054(19)
α 90.00
β 96.612(2)
γ 90.00
Download .cif file View in COD

Symmetry properties

Hermann-Mauguin symmetry space group P 1 21 1
Hall symmetry space group P 2yb
Space group IT number 4

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) 1.6996
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  35.92
Effective heavy hole mass (me)  35.92
Effective electron mass (me)  22.94
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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