''
Formula:

C15 H21 Br2 N3 Pd

Crystal density:

1.84 g/cc

Color:

orange

Database ID:

451

COD ID:

4075239

Publication details:

Palladium(II) Complexes of a Sterically Bulky, Benzannulated N-Heterocyclic Carbene with Unusual Intramolecular C−H···Pd and Ccarbene···Br Interactions and Their Catalytic Activities

Publisher:

Organometallics, 2006, vol: 25, page: 3267

Version History:

No changes

Crystallographic Information

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a 8.6495(4)
b 9.7830(4)
c 12.3440(5)
α 103.1770(10)
β 99.5350(10)
γ 109.9120(10)
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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) 2.6434
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  221.7943
Effective heavy hole mass (me)  221.7943
Effective electron mass (me)  7.16
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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