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Formula:

C13 H20 Au F6 N3 O4 S2

Crystal density:

2.04 g/cc

Color:

colorless

Database ID:

335

COD ID:

4078791

Publication details:

NHC Gold(III) Triflimidate Complexes

Publisher:

Organometallics, 2012, vol: 31, page: 4654

Version History:

No changes

Crystallographic Information

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a 6.1229(2)
b 16.9983(11)
c 10.3946(6)
α 90.00
β 98.354(3)
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.
Direct band gap DFT GGA* (eV) 4.5486
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  20.256
Effective heavy hole mass (me)  20.256
Effective electron mass (me)  13.218
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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