''
Formula:

C15 H14 Cl F6 N4 P Pd

Crystal density:

1.95 g/cc

Color:

colorless

Database ID:

161

COD ID:

4067888

Publication details:

Carbene Transfer Reactivities of Nickel(II)--N-Heterocyclic Carbene Complexes and Their Applications in the Synthesis of Metal--NHC Complexes

Publisher:

Organometallics, 2012, vol: 31, page: 282

Version History:

No changes

Crystallographic Information

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a 8.9482(6)
b 10.0347(8)
c 11.5888(8)
α 72.059(7)
β 84.310(6)
γ 67.579(7)
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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) 2.7541
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  6.77
Effective heavy hole mass (me)  6.77
Effective electron mass (me)  3.9357
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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