Formula:

C26 H32 B2 N2 P2

Crystal density:

1.18 g/cc

Color:

colorless

OMDB ID:

486

COD ID:

4082164

Publication details:

Configurational Isomerization of Dinuclear Iridium and Rhodium Complexes with a Series of NPPN Ligands, 2-PyCH2(Ph)P(CH2)nP(Ph)CH2-2-Py (Py = Pyridyl,n= 2--4)

Publisher:

Organometallics, 2013, vol: 32, page: 7470

Version History:

No changes

Crystallographic Information

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a 7.576(2)
b 9.482(3)
c 10.019(4)
α 85.769(13)
β 69.111(10)
γ 73.225(12)
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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) 3.7186
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  20.05
Effective heavy hole mass (me)  20.05
Effective electron mass (me)  3.0971
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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