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Formula:

C19 H17 Cl5 N Na Pd2 Se2

Crystal density:

2.09 g/cc

Color:

orange

Database ID:

40

COD ID:

4070017

Publication details:

Palladium(II) Complexes of the First Pincer (Se,N,Se) Ligand, 2,6-Bis((phenylseleno)methyl)pyridine (L): Solvent-Dependent Formation of [PdCl(L)]Cl and Na[PdCl(L)][PdCl4] and High Catalytic Activity for the Heck Reaction

Publisher:

Organometallics, 2009, vol: 28, page: 6054

Version History:

No changes

Crystallographic Information

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a 8.792(3)
b 12.411(4)
c 12.624(4)
α 76.084(6)
β 84.604(6)
γ 82.053(6)
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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.
Direct band gap DFT GGA* (eV) 0.6644
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  26.99
Effective heavy hole mass (me)  26.99
Effective electron mass (me)  19.38
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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