''
Formula:

C15 H18 N O P

Crystal density:

1.23 g/cc

Color:

colorless

Database ID:

142

COD ID:

4082482

Publication details:

Enantiomerically Pure N Chirally Substituted 1,3-Benzazaphospholes: Synthesis, Reactivity towardtBuLi, and Conversion to Functionalized Benzazaphospholes and Catalytically Useful Dihydrobenzazaphospholes

Publisher:

Organometallics, 2014, vol: 33, page: 804

Version History:

No changes

Crystallographic Information

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a 8.0466(2)
b 7.6224(2)
c 11.8986(3)
α 90.00
β 106.668(3)
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) 3.2047
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  6.006
Effective heavy hole mass (me)  6.006
Effective electron mass (me)  7.58
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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