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Formula:

C14 H15 F6 Ir O

Crystal density:

2.11 g/cc

Color:

yellow

Database ID:

52

COD ID:

4075353

Publication details:

\a- and \b-Fluorine Elimination Reactions Induced by Reduction of Iridium−Fluoroalkyl Complexes. Selective Formation of Fluoroalkylidene and Hydrofluoroalkene Ligands

Publisher:

Organometallics, 2006, vol: 25, page: 2908

Version History:

No changes

Crystallographic Information

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a 8.3030(14)
b 8.7600(15)
c 11.424(2)
α 81.286(2)
β 88.961(2)
γ 75.301(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) 2.4925
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  11.44
Effective heavy hole mass (me)  11.44
Effective electron mass (me)  10.06
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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