''
Formula:

C23 H26 Cl2 P2 Pd

Crystal density:

1.54 g/cc

Color:

colorless

Database ID:

107

COD ID:

4066216

Publication details:

Asymmetric Synthesis of New Diphosphines and Pyridylphosphines via a Kinetic Resolution Process Promoted and Controlled by a Chiral Palladacycle

Publisher:

Organometallics, 2010, vol: 29, page: 3374

Version History:

No changes

Crystallographic Information

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a 9.0468(3)
b 14.4313(6)
c 9.6325(4)
α 90.00
β 111.908(2)
γ 90.00
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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.
Indirect band gap DFT GGA* (eV) 2.9415
Magnetization density (μB/Å3) 0
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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