''
Formula:

C21 H15 Mo O6 P

Crystal density:

1.57 g/cc

Color:

clear

Database ID:

91

COD ID:

4060149

Publication details:

Reaction of Terminal Phosphinidene Complexes with Acetylenic Alcohols: Intramolecular Hydrophospination of a Phosphirene Ring.

Publisher:

Organometallics, 2005

Version History:

No changes

Crystallographic Information

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a 8.4327(6)
b 10.8085(8)
c 11.9867(10)
α 79.068(5)
β 76.955(5)
γ 79.595(5)
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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) 3.0907
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  19.7
Effective heavy hole mass (me)  19.7
Effective electron mass (me)  6.43
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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