''
Formula:

C23 H17 N O2

Crystal density:

1.3 g/cc

Color:

colorless

Database ID:

27

COD ID:

4078151

Publication details:

Sequential Insertion of Alkynes and CO or Isocyanides into the Pd--C Bond of Cyclopalladated Phenylacetamides. Synthesis of Eight-Membered Palladacycles, Benzo[d]azocine-2,4(1H,3H)-diones, and Highly Functionalized Acrylonitrile and Acrylamide Derivatives

Publisher:

Organometallics, 2012, vol: 31, page: 3361

Version History:

No changes

Crystallographic Information

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a 8.7948(11)
b 9.8117(10)
c 11.3509(13)
α 104.998(10)
β 103.082(10)
γ 104.619(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) 2.9558
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  4.91
Effective heavy hole mass (me)  4.91
Effective electron mass (me)  36.52
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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